Alloy model

Volume (ų)

Lattice constant (Å)

Total energy (eV)

Enthalpy of formation (eV)

a

b

c

Mg₂Ni(exp.) [21]

310.55

5.205

5.205

13.236

―

―

Mg₂Ni(cal.)

307.43

5.180

5.180

13.232

−54.836

−3.211

Mg₂NiH₄(exp.) [23]

545.91

14.343

6.404

6.483

―

―

Mg₂NiH₄(cal.)

534.63

14.234

6.352

6.434

−192.248

−0.670

Mg₁₁Y(6f)Ni₆

316.88

5.222

5.193

13.437

−59.975

−3.565

Mg₁₁Y(6i)Ni₆

317.74

5.263

5.239

13.328

−59.954

−3.544

Mg₁₂Y(3b)Ni₅

341.89

5.135

5.266

14.481

−53.511

−0.921

Mg₁₂Y(3d)Ni₅

341.23

5.130

5.253

14.510

−53.730

−1.140

Mg₁₅YNi₈H₃₂

543.75

14.303

6.396

6.478

−197.148

−0.649