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CrFe2

Alexandria ALEX

Alex-ID: agm005482693 · Space group: Cmcm (#63)

Basic Information

Formula
CrFe2
Alex-ID
agm005482693
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
65.44
ų
Cell a
6.8195
Å
Cell b
6.8195
Å
Cell c
4.0488
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFe2
Cr
2.00 · 33.3%
Fe
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
0.1383
eV/atom
Corrected total energy
-52.2677
eV
Raw total energy
-52.2677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
5.2731
Total magnetisation
0.6543
μB

Additional Information

Prototype ID

AB2_60_spg63

Decomposition

CrFe11 Cr

Computed at

2023-03-20 16:31:31.369342

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: agm005482693).

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 agm005482693
data_agm005482693
_cell_length_a     6.81952
_cell_length_b     6.81952
_cell_length_c     4.04881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.66216
_cell_volume       65.44241
_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 0.21339 0.78661 0.25000 1.00000
  Cr2 Cr 0.78661 0.21339 0.75000 1.00000
  Fe1 Fe 0.88797 0.11203 0.25000 1.00000
  Fe2 Fe 0.54863 0.45137 0.25000 1.00000
  Fe3 Fe 0.45137 0.54863 0.75000 1.00000
  Fe4 Fe 0.11203 0.88797 0.75000 1.00000
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