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Cr3FeRe2

Alexandria ALEX

Alex-ID: agm043401596 · Space group: R-3m (#166)

Basic Information

Formula
Cr3FeRe2
Alex-ID
agm043401596
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
74.23
ų
Cell a
4.7607
Å
Cell b
4.7607
Å
Cell c
4.7607
Å
α angle
58.81
°
β angle
58.81
°
γ angle
58.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3FeRe2
Cr
3.00 · 50.0%
Fe
1.00 · 16.7%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.0250
eV/atom
Corrected total energy
-62.3792
eV
Raw total energy
-62.3792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
7.2103
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Cr3FeRe2

Computed at

2025-04-13 15:39:01

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: agm043401596).

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 agm043401596
data_agm043401596
_cell_length_a     4.76071
_cell_length_b     4.76071
_cell_length_c     4.76071
_cell_angle_alpha  58.81379
_cell_angle_beta   58.81379
_cell_angle_gamma  58.81379
_cell_volume       74.22929
_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 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.37415 0.37415 0.37415 1.00000
  Re2 Re 0.62585 0.62585 0.62585 1.00000
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