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Mg2Ni3H4

Alexandria ALEX

Alex-ID: agm007266182 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Ni3H4
Alex-ID
agm007266182
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
81.70
ų
Cell a
4.9187
Å
Cell b
4.9187
Å
Cell c
6.5415
Å
α angle
68.06
°
β angle
68.06
°
γ angle
34.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ni3H4
Mg
2.00 · 22.2%
Ni
3.00 · 33.3%
H
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-0.1572
eV/atom
Corrected total energy
-34.9149
eV
Raw total energy
-34.9149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
3.4549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1234_spg12

Decomposition

Mg2NiH4 Mg(NiH)2

Computed at

2024-03-05 10:53:23.865456

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: agm007266182).

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 agm007266182
data_agm007266182
_cell_length_a     4.91870
_cell_length_b     4.91870
_cell_length_c     6.54146
_cell_angle_alpha  68.06362
_cell_angle_beta   68.06362
_cell_angle_gamma  34.11281
_cell_volume       81.70002
_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 0.64451 0.64451 0.24957 1.00000
  Mg2 Mg 0.35549 0.35549 0.75043 1.00000
  Ni1 Ni 0.65872 0.65872 0.65153 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.34128 0.34128 0.34847 1.00000
  H1 H 0.36737 0.36737 0.08227 1.00000
  H2 H 0.05074 0.05074 0.71469 1.00000
  H3 H 0.94926 0.94926 0.28531 1.00000
  H4 H 0.63263 0.63263 0.91773 1.00000
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