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BaHoC2O6F

Alexandria ALEX

Alex-ID: agm010905375 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
BaHoC2O6F
Alex-ID
agm010905375
Elements
5
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
275.26
ų
Cell a
12.9858
Å
Cell b
12.9858
Å
Cell c
12.9858
Å
α angle
22.25
°
β angle
22.25
°
γ angle
22.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHoC2O6F
Ba
2.00 · 9.1%
Ho
2.00 · 9.1%
C
4.00 · 18.2%
O
12.00 · 54.5%
F
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9046
eV/atom
Corrected total energy
-176.1395
eV
Raw total energy
-167.7120
eV

Electronic Structure

Indirect band gap
4.2591
eV
Direct band gap
4.2591
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E6_38_spg166

Decomposition

BaHoC2O6F

Computed at

2024-03-10 11:52:21.366545

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: agm010905375).

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 agm010905375
data_agm010905375
_cell_length_a     12.98580
_cell_length_b     12.98580
_cell_length_c     12.98580
_cell_angle_alpha  22.24762
_cell_angle_beta   22.24762
_cell_angle_gamma  22.24762
_cell_volume       275.25923
_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 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.74538 0.74538 0.74538 1.00000
  Ho2 Ho 0.25462 0.25462 0.25462 1.00000
  C1 C 0.12443 0.12443 0.12443 1.00000
  C2 C 0.87557 0.87557 0.87557 1.00000
  C3 C 0.39409 0.39409 0.39409 1.00000
  C4 C 0.60591 0.60591 0.60591 1.00000
  O1 O 0.02389 0.57588 0.02389 1.00000
  O2 O 0.57588 0.02389 0.02389 1.00000
  O3 O 0.30760 0.75379 0.75379 1.00000
  O4 O 0.75379 0.30760 0.75379 1.00000
  O5 O 0.75379 0.75379 0.30760 1.00000
  O6 O 0.24621 0.24621 0.69240 1.00000
  O7 O 0.69240 0.24621 0.24621 1.00000
  O8 O 0.24621 0.69240 0.24621 1.00000
  O9 O 0.42412 0.97611 0.97611 1.00000
  O10 O 0.97611 0.42412 0.97611 1.00000
  O11 O 0.97611 0.97611 0.42412 1.00000
  O12 O 0.02389 0.02389 0.57588 1.00000
  F1 F 0.68755 0.68755 0.68755 1.00000
  F2 F 0.31245 0.31245 0.31245 1.00000
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