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CrFe(CoH4)2

Alexandria ALEX

Alex-ID: agm007464015 · Space group: I4/mmm (#139)

Basic Information

Formula
CrFe(CoH4)2
Alex-ID
agm007464015
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
68.03
ų
Cell a
5.0181
Å
Cell b
4.0641
Å
Cell c
5.7520
Å
α angle
134.98
°
β angle
89.99
°
γ angle
113.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFe(CoH4)2
Cr
1.00 · 8.3%
Fe
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.0110
eV/atom
Corrected total energy
-58.3836
eV
Raw total energy
-58.3836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
6.4866
Total magnetisation
6.0971
μB

Additional Information

Prototype ID

ABC2D8_929_spg12

Decomposition

CrFeH2 FeCo3H4 H2 CrH

Computed at

2024-03-10 19:48:53.798770

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: agm007464015).

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 agm007464015
data_agm007464015
_cell_length_a     5.01808
_cell_length_b     4.06409
_cell_length_c     5.75202
_cell_angle_alpha  134.97591
_cell_angle_beta   89.98543
_cell_angle_gamma  113.90591
_cell_volume       68.03257
_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 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.49984 0.99955 0.75009 1.00000
  Co2 Co 0.50016 0.00045 0.24991 1.00000
  H1 H 0.73503 0.24544 0.62259 1.00000
  H2 H 0.73546 0.73529 0.62293 1.00000
  H3 H 0.26497 0.75456 0.37741 1.00000
  H4 H 0.26454 0.26471 0.37707 1.00000
  H5 H 0.73584 0.22465 0.11216 1.00000
  H6 H 0.26416 0.77535 0.88784 1.00000
  H7 H 0.26466 0.26490 0.88750 1.00000
  H8 H 0.73534 0.73510 0.11250 1.00000
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