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MgNiH4

Alexandria ALEX

Alex-ID: agm005805841 · Space group: C2/c (#15)

Basic Information

Formula
MgNiH4
Alex-ID
agm005805841
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
114.37
ų
Cell a
4.4357
Å
Cell b
5.6534
Å
Cell c
5.6534
Å
α angle
125.41
°
β angle
93.73
°
γ angle
93.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNiH4
Mg
2.00 · 16.7%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.1953
eV/atom
Corrected total energy
-43.0186
eV
Raw total energy
-43.0186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1700
eV
DOS at Fermi level
0.2167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2368_spg15

Decomposition

Mg2NiH4 Mg(NiH3)2 MgH6

Computed at

2023-07-10 00:22:11.632427

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: agm005805841).

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 agm005805841
data_agm005805841
_cell_length_a     4.43568
_cell_length_b     5.65342
_cell_length_c     5.65341
_cell_angle_alpha  125.41318
_cell_angle_beta   93.73448
_cell_angle_gamma  93.73448
_cell_volume       114.36960
_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 0.25000 0.79648 0.70352 1.00000
  Mg2 Mg 0.75000 0.20352 0.29648 1.00000
  Ni1 Ni 0.75000 0.93228 0.56772 1.00000
  Ni2 Ni 0.25000 0.06772 0.43228 1.00000
  H1 H 0.29429 0.97239 0.11431 1.00000
  H2 H 0.20571 0.38569 0.52761 1.00000
  H3 H 0.42330 0.78557 0.35781 1.00000
  H4 H 0.57670 0.21443 0.64219 1.00000
  H5 H 0.92330 0.85781 0.28557 1.00000
  H6 H 0.79429 0.61431 0.47239 1.00000
  H7 H 0.07670 0.14219 0.71443 1.00000
  H8 H 0.70571 0.02761 0.88569 1.00000
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