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Mg(NiH4)3

Alexandria ALEX

Alex-ID: agm007305504 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Mg(NiH4)3
Alex-ID
agm007305504
Elements
3
Sites
32
Space group
R-3c (#167)
Crystal system
trigonal
Volume
218.16
ų
Cell a
6.1537
Å
Cell b
6.1537
Å
Cell c
6.1537
Å
α angle
77.31
°
β angle
77.31
°
γ angle
77.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(NiH4)3
Mg
2.00 · 6.3%
Ni
6.00 · 18.8%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1862
eV/atom
Formation energy
0.0536
eV/atom
Corrected total energy
-113.9304
eV
Raw total energy
-113.9303
eV

Electronic Structure

Indirect band gap
0.0269
eV
Direct band gap
0.0269
eV
DOS at Fermi level
5.7300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_104_spg161

Decomposition

NiH4 Mg(NiH3)2 H2

Computed at

2024-06-24 12:07:41.874892

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: agm007305504).

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 agm007305504
data_agm007305504
_cell_length_a     6.15371
_cell_length_b     6.15371
_cell_length_c     6.15371
_cell_angle_alpha  77.31328
_cell_angle_beta   77.31328
_cell_angle_gamma  77.31328
_cell_volume       218.16431
_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 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.59034 0.90966 0.25000 1.00000
  Ni2 Ni 0.75000 0.40966 0.09034 1.00000
  Ni3 Ni 0.09034 0.75000 0.40966 1.00000
  Ni4 Ni 0.90966 0.25000 0.59034 1.00000
  Ni5 Ni 0.25000 0.59034 0.90966 1.00000
  Ni6 Ni 0.40966 0.09034 0.75000 1.00000
  H1 H 0.06375 0.46664 0.45429 1.00000
  H2 H 0.81465 0.32772 0.34283 1.00000
  H3 H 0.93625 0.53336 0.54571 1.00000
  H4 H 0.67228 0.65717 0.18535 1.00000
  H5 H 0.68535 0.15717 0.17228 1.00000
  H6 H 0.04571 0.03336 0.43625 1.00000
  H7 H 0.84283 0.82772 0.31465 1.00000
  H8 H 0.53336 0.54571 0.93625 1.00000
  H9 H 0.95429 0.96664 0.56375 1.00000
  H10 H 0.34283 0.81465 0.32772 1.00000
  H11 H 0.17228 0.68535 0.15717 1.00000
  H12 H 0.96664 0.56375 0.95429 1.00000
  H13 H 0.03336 0.43625 0.04571 1.00000
  H14 H 0.45429 0.06375 0.46664 1.00000
  H15 H 0.65717 0.18535 0.67228 1.00000
  H16 H 0.82772 0.31465 0.84283 1.00000
  H17 H 0.31465 0.84283 0.82772 1.00000
  H18 H 0.43625 0.04571 0.03336 1.00000
  H19 H 0.56375 0.95429 0.96664 1.00000
  H20 H 0.18535 0.67228 0.65717 1.00000
  H21 H 0.15717 0.17228 0.68535 1.00000
  H22 H 0.46664 0.45429 0.06375 1.00000
  H23 H 0.32772 0.34283 0.81465 1.00000
  H24 H 0.54571 0.93625 0.53336 1.00000
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