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BaCo2F10

Alexandria ALEX

Alex-ID: agm018428337 · Space group: Imm2 (#44)

Basic Information

Formula
BaCo2F10
Alex-ID
agm018428337
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
216.41
ų
Cell a
6.5510
Å
Cell b
6.5510
Å
Cell c
6.5510
Å
α angle
109.95
°
β angle
109.12
°
γ angle
109.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCo2F10
Ba
1.00 · 7.7%
Co
2.00 · 15.4%
F
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-2.4425
eV/atom
Corrected total energy
-62.1285
eV
Raw total energy
-58.3805
eV

Electronic Structure

Indirect band gap
0.3973
eV
Direct band gap
0.4558
eV
DOS at Fermi level
0.1030
Total magnetisation
5.9999
μB

Additional Information

Prototype ID

AB2C10_252_spg44

Decomposition

BaCoF6 CoF4

Computed at

2025-01-06 09:16:25

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: agm018428337).

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 agm018428337
data_agm018428337
_cell_length_a     6.55103
_cell_length_b     6.55103
_cell_length_c     6.55103
_cell_angle_alpha  109.95016
_cell_angle_beta   109.12254
_cell_angle_gamma  109.34209
_cell_volume       216.41267
_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 0.50000 0.45453 0.95453 1.00000
  Co1 Co 0.24653 0.99795 0.24448 1.00000
  Co2 Co 0.75347 0.99795 0.75142 1.00000
  F1 F 0.00000 0.91364 0.91364 1.00000
  F2 F 0.50000 0.09286 0.59286 1.00000
  F3 F 0.99295 0.23552 0.75448 1.00000
  F4 F 0.00705 0.76154 0.24258 1.00000
  F5 F 0.18979 0.22553 0.41532 1.00000
  F6 F 0.81021 0.22553 0.03574 1.00000
  F7 F 0.31989 0.77524 0.09513 1.00000
  F8 F 0.68011 0.77524 0.45534 1.00000
  F9 F 0.48104 0.23552 0.24258 1.00000
  F10 F 0.51896 0.76154 0.75448 1.00000
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