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BaCo2SbF8

Alexandria ALEX

Alex-ID: agm004911642 · Space group: P-1 (#2)

Basic Information

Formula
BaCo2SbF8
Alex-ID
agm004911642
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
195.64
ų
Cell a
4.4423
Å
Cell b
5.3394
Å
Cell c
8.3250
Å
α angle
83.53
°
β angle
91.33
°
γ angle
86.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCo2SbF8
Ba
1.00 · 8.3%
Co
2.00 · 16.7%
Sb
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2431
eV/atom
Formation energy
-2.6310
eV/atom
Corrected total energy
-63.2288
eV
Raw total energy
-59.4808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
6.7867
Total magnetisation
4.9938
μB

Additional Information

Prototype ID

ABC2D8_353_spg2

Decomposition

BaSbF5 CoF2 Co

Computed at

2022-12-20 02:00:00.696901

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: agm004911642).

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 agm004911642
data_agm004911642
_cell_length_a     4.44226
_cell_length_b     5.33938
_cell_length_c     8.32504
_cell_angle_alpha  83.53020
_cell_angle_beta   91.32765
_cell_angle_gamma  86.02211
_cell_volume       195.63531
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.51802 0.53497 0.79663 1.00000
  Co2 Co 0.48198 0.46503 0.20337 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  F1 F 0.15089 0.75154 0.22791 1.00000
  F2 F 0.61418 0.73477 0.00982 1.00000
  F3 F 0.88711 0.24279 0.19154 1.00000
  F4 F 0.84911 0.24846 0.77209 1.00000
  F5 F 0.38582 0.26523 0.99018 1.00000
  F6 F 0.11289 0.75721 0.80846 1.00000
  F7 F 0.54360 0.73581 0.58001 1.00000
  F8 F 0.45640 0.26419 0.41999 1.00000
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