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Mg3(NiH2)2

Alexandria ALEX

Alex-ID: agm006381850 · Space group: C2/m (#12)

Basic Information

Formula
Mg3(NiH2)2
Alex-ID
agm006381850
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.32
ų
Cell a
5.0532
Å
Cell b
5.0532
Å
Cell c
6.8391
Å
α angle
68.78
°
β angle
68.78
°
γ angle
35.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(NiH2)2
Mg
3.00 · 33.3%
Ni
2.00 · 22.2%
H
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-0.1955
eV/atom
Corrected total energy
-31.0703
eV
Raw total energy
-31.0703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1757
eV
DOS at Fermi level
1.8042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_2_spg71

Decomposition

Mg2NiH4 Mg2Ni MgNi2

Computed at

2024-02-24 11:09:21

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: agm006381850).

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 agm006381850
data_agm006381850
_cell_length_a     5.05318
_cell_length_b     5.05318
_cell_length_c     6.83907
_cell_angle_alpha  68.77902
_cell_angle_beta   68.77902
_cell_angle_gamma  35.73012
_cell_volume       94.31750
_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 0.37094 0.37094 0.70734 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.62906 0.62906 0.29266 1.00000
  Ni1 Ni 0.34071 0.34071 0.33675 1.00000
  Ni2 Ni 0.65929 0.65929 0.66325 1.00000
  H1 H 0.28229 0.28229 0.14472 1.00000
  H2 H 0.71771 0.71771 0.85528 1.00000
  H3 H 0.16269 0.16269 0.54452 1.00000
  H4 H 0.83731 0.83731 0.45548 1.00000
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