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Cr(NiH)4

Alexandria ALEX

Alex-ID: agm006033713 · Space group: I4/m (#87)

Basic Information

Formula
Cr(NiH)4
Alex-ID
agm006033713
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
64.83
ų
Cell a
3.6600
Å
Cell b
4.5905
Å
Cell c
4.5879
Å
α angle
80.90
°
β angle
66.49
°
γ angle
66.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(NiH)4
Cr
1.00 · 11.1%
Ni
4.00 · 44.4%
H
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.0696
eV/atom
Corrected total energy
-46.3446
eV
Raw total energy
-46.3446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
6.8251
Total magnetisation
2.9610
μB

Additional Information

Prototype ID

AB4C4_11_spg87

Decomposition

CrNi2 NiH CrH

Computed at

2023-07-10 09:03:02.217576

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: agm006033713).

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 agm006033713
data_agm006033713
_cell_length_a     3.66002
_cell_length_b     4.59046
_cell_length_c     4.58790
_cell_angle_alpha  80.89908
_cell_angle_beta   66.49195
_cell_angle_gamma  66.50587
_cell_volume       64.82501
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.60341 0.60052 0.19265 1.00000
  Ni2 Ni 0.39659 0.39948 0.80735 1.00000
  Ni3 Ni 0.20396 0.19266 0.39942 1.00000
  Ni4 Ni 0.79604 0.80734 0.60058 1.00000
  H1 H 0.88909 0.42530 0.79653 1.00000
  H2 H 0.11091 0.57470 0.20347 1.00000
  H3 H 0.31443 0.79670 0.57443 1.00000
  H4 H 0.68557 0.20330 0.42557 1.00000
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