Navigation

HEAS Data Platform · Materials Science Database

CrFe2Re

Alexandria ALEX

Alex-ID: agm005681577 · Space group: Pnna (#52)

Basic Information

Formula
CrFe2Re
Alex-ID
agm005681577
Elements
3
Sites
16
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
201.24
ų
Cell a
2.5307
Å
Cell b
4.7815
Å
Cell c
16.6311
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFe2Re
Cr
4.00 · 25.0%
Fe
8.00 · 50.0%
Re
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2675
eV/atom
Formation energy
0.2289
eV/atom
Corrected total energy
-152.3245
eV
Raw total energy
-152.3245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.7567
Total magnetisation
12.3325
μB

Additional Information

Prototype ID

ABC2_7874_spg62

Decomposition

CrFe3Re2 CrFe11 Cr

Computed at

2023-07-12 00:07:59.152222

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: agm005681577).

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 agm005681577
data_agm005681577
_cell_length_a     2.53066
_cell_length_b     4.78151
_cell_length_c     16.63112
_cell_angle_alpha  89.99983
_cell_angle_beta   89.99989
_cell_angle_gamma  90.04856
_cell_volume       201.24230
_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 0.50001 0.75000 0.63011 1.00000
  Cr2 Cr 0.50000 0.25000 0.36989 1.00000
  Cr3 Cr 0.00000 0.25000 0.13002 1.00000
  Cr4 Cr 0.00001 0.75000 0.86998 1.00000
  Fe1 Fe 0.99999 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Fe3 Fe 0.24930 0.49977 0.75005 1.00000
  Fe4 Fe 0.75070 0.50023 0.24995 1.00000
  Fe5 Fe 0.75068 0.00023 0.75005 1.00000
  Fe6 Fe 0.24932 0.99977 0.24995 1.00000
  Fe7 Fe 0.99999 0.50000 0.00000 1.00000
  Fe8 Fe 0.50000 1.00000 0.50000 1.00000
  Re1 Re 0.00000 0.25000 0.61884 1.00000
  Re2 Re 0.50000 0.75000 0.11886 1.00000
  Re3 Re 1.00000 0.75000 0.38116 1.00000
  Re4 Re 0.50000 0.25000 0.88114 1.00000
Get direct link