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Cr4FeH

Alexandria ALEX

Alex-ID: agm006582736 · Space group: P-1 (#2)

Basic Information

Formula
Cr4FeH
Alex-ID
agm006582736
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
119.85
ų
Cell a
4.1252
Å
Cell b
5.0249
Å
Cell c
6.1317
Å
α angle
99.19
°
β angle
105.95
°
γ angle
93.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4FeH
Cr
8.00 · 66.7%
Fe
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1401
eV/atom
Formation energy
0.1056
eV/atom
Corrected total energy
-99.1247
eV
Raw total energy
-99.1247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
12.3935
Total magnetisation
4.0988
μB

Additional Information

Prototype ID

ABC4_33_spg2

Decomposition

CrFe11 Cr CrH

Computed at

2025-05-27 12:13:35

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: agm006582736).

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 agm006582736
data_agm006582736
_cell_length_a     4.12522
_cell_length_b     5.02491
_cell_length_c     6.13174
_cell_angle_alpha  99.19172
_cell_angle_beta   105.95341
_cell_angle_gamma  93.68944
_cell_volume       119.85204
_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 0.20748 0.64924 0.39758 1.00000
  Cr2 Cr 0.40187 0.05780 0.79789 1.00000
  Cr3 Cr 0.04413 0.22897 0.00735 1.00000
  Cr4 Cr 0.64488 0.42611 0.22040 1.00000
  Cr5 Cr 0.79252 0.35076 0.60242 1.00000
  Cr6 Cr 0.59813 0.94220 0.20211 1.00000
  Cr7 Cr 0.95587 0.77103 0.99265 1.00000
  Cr8 Cr 0.35512 0.57389 0.77960 1.00000
  Fe1 Fe 0.80590 0.85558 0.59568 1.00000
  Fe2 Fe 0.19410 0.14442 0.40432 1.00000
  H1 H 0.30950 0.60799 0.10837 1.00000
  H2 H 0.69050 0.39201 0.89163 1.00000
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