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Cr2FeH

Alexandria ALEX

Alex-ID: agm090948780 · Space group: P1 (#1)

Basic Information

Formula
Cr2FeH
Alex-ID
agm090948780
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
73.40
ų
Cell a
4.1254
Å
Cell b
4.1254
Å
Cell c
4.9540
Å
α angle
86.81
°
β angle
93.25
°
γ angle
119.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2FeH
Cr
4.00 · 50.0%
Fe
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1690
eV/atom
Formation energy
0.1172
eV/atom
Corrected total energy
-60.9608
eV
Raw total energy
-60.9608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
6.7152
Total magnetisation
3.2831
μB

Additional Information

Prototype ID

ABC2_443_spg65

Decomposition

CrFe11 Cr CrH

Computed at

2025-05-27 12:10:45

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: agm090948780).

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 agm090948780
data_agm090948780
_cell_length_a     4.12536
_cell_length_b     4.12541
_cell_length_c     4.95397
_cell_angle_alpha  86.81178
_cell_angle_beta   93.25116
_cell_angle_gamma  119.25754
_cell_volume       73.39919
_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 0.34063 0.22097 0.21892 1.00000
  Cr2 Cr 0.36390 0.20471 0.67963 1.00000
  Cr3 Cr 0.69347 0.87424 0.50788 1.00000
  Cr4 Cr 0.69408 0.87925 0.02087 1.00000
  Fe1 Fe 0.02158 0.54649 0.31313 1.00000
  Fe2 Fe 0.04415 0.51392 0.78104 1.00000
  H1 H 0.70020 0.43966 0.98939 1.00000
  H2 H 0.24701 0.87328 0.98914 1.00000
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