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Cr6Fe8As

Alexandria ALEX

Alex-ID: agm071636717 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cr6Fe8As
Alex-ID
agm071636717
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
178.95
ų
Cell a
6.3269
Å
Cell b
6.3269
Å
Cell c
6.3269
Å
α angle
59.97
°
β angle
59.97
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr6Fe8As
Cr
6.00 · 40.0%
Fe
8.00 · 53.3%
As
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2356
eV/atom
Formation energy
0.2036
eV/atom
Corrected total energy
-127.0368
eV
Raw total energy
-127.0368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
18.1592
Total magnetisation
12.1916
μB

Additional Information

Prototype ID

AB6C8_63_spg148

Decomposition

CrFe11 Cr5As4 Cr

Computed at

2024-10-05 21:32:00.722060

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: agm071636717).

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 agm071636717
data_agm071636717
_cell_length_a     6.32687
_cell_length_b     6.32687
_cell_length_c     6.32687
_cell_angle_alpha  59.96821
_cell_angle_beta   59.96821
_cell_angle_gamma  59.96821
_cell_volume       178.95273
_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 0.37928 0.87578 0.61200 1.00000
  Cr2 Cr 0.87578 0.61200 0.37928 1.00000
  Cr3 Cr 0.61200 0.37928 0.87578 1.00000
  Cr4 Cr 0.62072 0.12422 0.38800 1.00000
  Cr5 Cr 0.12422 0.38800 0.62072 1.00000
  Cr6 Cr 0.38800 0.62072 0.12422 1.00000
  Fe1 Fe 0.74993 0.74993 0.74993 1.00000
  Fe2 Fe 0.25007 0.25007 0.25007 1.00000
  Fe3 Fe 0.86329 0.13942 0.61672 1.00000
  Fe4 Fe 0.13942 0.61672 0.86329 1.00000
  Fe5 Fe 0.61672 0.86329 0.13942 1.00000
  Fe6 Fe 0.13671 0.86058 0.38328 1.00000
  Fe7 Fe 0.86058 0.38328 0.13671 1.00000
  Fe8 Fe 0.38328 0.13671 0.86058 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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