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CrGa2Fe5

Alexandria ALEX

Alex-ID: agm005963932 · Space group: I4/mmm (#139)

Basic Information

Formula
CrGa2Fe5
Alex-ID
agm005963932
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
92.67
ų
Cell a
4.0327
Å
Cell b
4.0327
Å
Cell c
6.3722
Å
α angle
108.45
°
β angle
108.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrGa2Fe5
Cr
1.00 · 12.5%
Ga
2.00 · 25.0%
Fe
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.0106
eV/atom
Corrected total energy
-58.0800
eV
Raw total energy
-58.0800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
7.6289
Total magnetisation
5.1408
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

GaFe3 Ga3Fe Cr

Computed at

2023-08-24 07:53:19

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: agm005963932).

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 agm005963932
data_agm005963932
_cell_length_a     4.03272
_cell_length_b     4.03272
_cell_length_c     6.37220
_cell_angle_alpha  108.44718
_cell_angle_beta   108.44718
_cell_angle_gamma  90.00001
_cell_volume       92.67449
_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
  Ga1 Ga 0.74918 0.74918 0.49836 1.00000
  Ga2 Ga 0.25082 0.25082 0.50164 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.88065 0.38065 0.76130 1.00000
  Fe3 Fe 0.38065 0.88065 0.76130 1.00000
  Fe4 Fe 0.11935 0.61935 0.23870 1.00000
  Fe5 Fe 0.61935 0.11935 0.23870 1.00000
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