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MgNi3H8

Alexandria ALEX

Alex-ID: agm007464798 · Space group: C2/m (#12)

Basic Information

Formula
MgNi3H8
Alex-ID
agm007464798
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
80.56
ų
Cell a
4.7285
Å
Cell b
4.7285
Å
Cell c
6.4067
Å
α angle
75.30
°
β angle
75.30
°
γ angle
35.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNi3H8
Mg
1.00 · 8.3%
Ni
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1705
eV/atom
Formation energy
-0.0009
eV/atom
Corrected total energy
-44.8753
eV
Raw total energy
-44.8753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6773
eV
DOS at Fermi level
0.7785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_751_spg12

Decomposition

Ni3H4 NiH4 Mg(NiH3)2

Computed at

2024-08-08 00:26:09.325232

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: agm007464798).

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 agm007464798
data_agm007464798
_cell_length_a     4.72850
_cell_length_b     4.72850
_cell_length_c     6.40668
_cell_angle_alpha  75.29884
_cell_angle_beta   75.29884
_cell_angle_gamma  35.69861
_cell_volume       80.56124
_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 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.75631 0.75631 0.32528 1.00000
  Ni3 Ni 0.24369 0.24369 0.67472 1.00000
  H1 H 0.08584 0.08584 0.88076 1.00000
  H2 H 0.33878 0.33878 0.40995 1.00000
  H3 H 0.91416 0.91416 0.11924 1.00000
  H4 H 0.66122 0.66122 0.59005 1.00000
  H5 H 0.49334 0.81525 0.16357 1.00000
  H6 H 0.50666 0.18475 0.83643 1.00000
  H7 H 0.81525 0.49334 0.16357 1.00000
  H8 H 0.18475 0.50666 0.83643 1.00000
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