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CrBiSbF

Alexandria ALEX

Alex-ID: agm002062017 · Space group: I4mm (#107)

Basic Information

Formula
CrBiSbF
Alex-ID
agm002062017
Elements
4
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
187.77
ų
Cell a
3.4411
Å
Cell b
3.4563
Å
Cell c
16.1559
Å
α angle
90.00
°
β angle
102.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrBiSbF
Sb
2.00 · 25.0%
F
2.00 · 25.0%
Bi
2.00 · 25.0%
Cr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4893
eV/atom
Formation energy
-0.5787
eV/atom
Corrected total energy
-42.7239
eV
Raw total energy
-38.6979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
2.6404
Total magnetisation
8.4238
μB

Additional Information

Prototype ID

ABCD_787_spg107

Decomposition

BiSb CrF2 Cr

Computed at

2021-10-26 02:41:28

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: agm002062017).

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 agm002062017
data_agm002062017
_cell_length_a     3.44108
_cell_length_b     3.45631
_cell_length_c     16.15594
_cell_angle_alpha  90.00000
_cell_angle_beta   102.25676
_cell_angle_gamma  90.00000
_cell_volume       187.76962
_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
  Sb1 Sb 0.54286 0.00000 0.42785 1.00000
  Sb2 Sb 0.54286 0.50000 0.92785 1.00000
  F1 F 0.41124 0.00000 0.29483 1.00000
  F2 F 0.41124 0.50000 0.79483 1.00000
  Bi1 Bi 0.77267 0.00000 0.65912 1.00000
  Bi2 Bi 0.77267 0.50000 0.15912 1.00000
  Cr1 Cr 0.15281 0.00000 0.03831 1.00000
  Cr2 Cr 0.15281 0.50000 0.53831 1.00000
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