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Cr2FeH4

Alexandria ALEX

Alex-ID: agm007296222 · Space group: Pmmn (#59)

Basic Information

Formula
Cr2FeH4
Alex-ID
agm007296222
Elements
3
Sites
14
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
96.21
ų
Cell a
4.1795
Å
Cell b
4.0329
Å
Cell c
5.7078
Å
α angle
90.00
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2FeH4
Cr
4.00 · 28.6%
Fe
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1994
eV/atom
Formation energy
0.1134
eV/atom
Corrected total energy
-79.7487
eV
Raw total energy
-79.7487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
6.7533
Total magnetisation
8.7209
μB

Additional Information

Prototype ID

AB2C4_821_spg4

Decomposition

CrFeH2 H2 CrH

Computed at

2025-05-26 22:05:29

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: agm007296222).

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 agm007296222
data_agm007296222
_cell_length_a     4.17949
_cell_length_b     4.03286
_cell_length_c     5.70782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01897
_cell_angle_gamma  90.00000
_cell_volume       96.20695
_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 0.74537 0.75000 0.00585 1.00000
  Cr2 Cr 0.25463 0.25000 0.99415 1.00000
  Cr3 Cr 0.25445 0.25000 0.50590 1.00000
  Cr4 Cr 0.74555 0.75000 0.49410 1.00000
  Fe1 Fe 0.26079 0.75000 0.25005 1.00000
  Fe2 Fe 0.73921 0.25000 0.74995 1.00000
  H1 H 0.97269 0.48419 0.25011 1.00000
  H2 H 0.31312 0.75000 0.96647 1.00000
  H3 H 0.68688 0.25000 0.03353 1.00000
  H4 H 0.97269 0.01581 0.25011 1.00000
  H5 H 0.68652 0.25000 0.46637 1.00000
  H6 H 0.02731 0.98419 0.74989 1.00000
  H7 H 0.02731 0.51581 0.74989 1.00000
  H8 H 0.31348 0.75000 0.53363 1.00000
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