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Mg(NiH3)2

Alexandria ALEX

Alex-ID: agm007015676 · Space group: Imma (#74)

Basic Information

Formula
Mg(NiH3)2
Alex-ID
agm007015676
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
134.92
ų
Cell a
5.9743
Å
Cell b
5.9743
Å
Cell c
5.9743
Å
α angle
130.79
°
β angle
119.94
°
γ angle
81.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(NiH3)2
Mg
2.00 · 11.1%
Ni
4.00 · 22.2%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1789
eV/atom
Formation energy
-0.0218
eV/atom
Corrected total energy
-65.5939
eV
Raw total energy
-65.5939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0756
eV
DOS at Fermi level
3.7534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1476_spg227

Decomposition

Mg(NiH3)2

Computed at

2024-10-22 08:46:50.435058

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007015676).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007015676
data_agm007015676
_cell_length_a     5.97432
_cell_length_b     5.97432
_cell_length_c     5.97432
_cell_angle_alpha  130.78566
_cell_angle_beta   119.94088
_cell_angle_gamma  81.23760
_cell_volume       134.91621
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.80373 0.05373 0.75000 1.00000
  Mg2 Mg 0.19627 0.94627 0.25000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.50000 0.50000 1.00000
  H1 H 0.82163 0.57163 0.25000 1.00000
  H2 H 0.40508 0.15508 0.25000 1.00000
  H3 H 0.84152 0.14586 0.24262 1.00000
  H4 H 0.40324 0.59890 0.25738 1.00000
  H5 H 0.84152 0.59890 0.69566 1.00000
  H6 H 0.40324 0.14586 0.80434 1.00000
  H7 H 0.17837 0.42837 0.75000 1.00000
  H8 H 0.59492 0.84492 0.75000 1.00000
  H9 H 0.15848 0.85414 0.75738 1.00000
  H10 H 0.59676 0.40110 0.74262 1.00000
  H11 H 0.15848 0.40110 0.30434 1.00000
  H12 H 0.59676 0.85414 0.19566 1.00000
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