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CrFe4

Alexandria ALEX

Alex-ID: agm005409883 · Space group: I4/m (#87)

Basic Information

Formula
CrFe4
Alex-ID
agm005409883
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
54.14
ų
Cell a
4.2968
Å
Cell b
4.2968
Å
Cell c
4.2968
Å
α angle
99.69
°
β angle
99.69
°
γ angle
131.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFe4
Cr
1.00 · 20.0%
Fe
4.00 · 80.0%

Energy & Stability

Energy above hull
0.1221
eV/atom
Formation energy
0.1197
eV/atom
Corrected total energy
-42.8754
eV
Raw total energy
-42.8754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.7582
Total magnetisation
3.2100
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

CrFe11 Cr

Computed at

2023-03-17 13:03:07.739566

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: agm005409883).

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 agm005409883
data_agm005409883
_cell_length_a     4.29681
_cell_length_b     4.29681
_cell_length_c     4.29681
_cell_angle_alpha  99.69029
_cell_angle_beta   99.69029
_cell_angle_gamma  131.55626
_cell_volume       54.13708
_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
  Fe1 Fe 0.60068 0.19775 0.79843 1.00000
  Fe2 Fe 0.39932 0.80225 0.20157 1.00000
  Fe3 Fe 0.19775 0.39932 0.59707 1.00000
  Fe4 Fe 0.80225 0.60068 0.40293 1.00000
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