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Cr2NiMoH8

Alexandria ALEX

Alex-ID: agm007466498 · Space group: P1 (#1)

Basic Information

Formula
Cr2NiMoH8
Alex-ID
agm007466498
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
89.65
ų
Cell a
4.8542
Å
Cell b
5.2086
Å
Cell c
4.8222
Å
α angle
85.40
°
β angle
121.28
°
γ angle
118.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2NiMoH8
Cr
2.00 · 16.7%
Ni
1.00 · 8.3%
Mo
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
0.0324
eV/atom
Corrected total energy
-61.3913
eV
Raw total energy
-61.3913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0988
eV
DOS at Fermi level
3.3643
Total magnetisation
3.5416
μB

Additional Information

Prototype ID

ABC2D8_1343_spg12

Decomposition

Mo2H3 NiH4 CrH H2

Computed at

2025-05-27 22:08:11

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: agm007466498).

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 agm007466498
data_agm007466498
_cell_length_a     4.85416
_cell_length_b     5.20864
_cell_length_c     4.82221
_cell_angle_alpha  85.40491
_cell_angle_beta   121.28051
_cell_angle_gamma  118.15251
_cell_volume       89.64596
_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
  Cr1 Cr 0.63076 0.45552 0.84443 1.00000
  Cr2 Cr 0.34283 0.52489 0.20355 1.00000
  Ni1 Ni 0.98159 0.94314 0.63846 1.00000
  Mo1 Mo 0.98180 0.46965 0.51394 1.00000
  H1 H 0.69267 0.06726 0.40100 1.00000
  H2 H 0.08606 0.69600 0.89496 1.00000
  H3 H 0.40324 0.07646 0.73221 1.00000
  H4 H 0.87628 0.28688 0.12355 1.00000
  H5 H 0.48104 0.69811 0.60691 1.00000
  H6 H 0.51286 0.29171 0.46050 1.00000
  H7 H 0.21610 0.29339 0.85536 1.00000
  H8 H 0.79478 0.69700 0.22515 1.00000
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