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BaCr2BiO8

Alexandria ALEX

Alex-ID: agm004880985 · Space group: P-3m1 (#164)

Basic Information

Formula
BaCr2BiO8
Alex-ID
agm004880985
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
222.18
ų
Cell a
5.7242
Å
Cell b
5.7242
Å
Cell c
7.8297
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCr2BiO8
Ba
1.00 · 8.3%
Cr
2.00 · 16.7%
Bi
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-2.0280
eV/atom
Corrected total energy
-89.0520
eV
Raw total energy
-79.4077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0403
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_520_spg164

Decomposition

BaCrO4 Cr2(Bi2O5)3 BaO10 CrO2

Computed at

2023-01-03 09:39:12.922916

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: agm004880985).

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 agm004880985
data_agm004880985
_cell_length_a     5.72424
_cell_length_b     5.72424
_cell_length_c     7.82967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       222.18285
_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
  Cr1 Cr 0.66667 0.33333 0.22519 1.00000
  Cr2 Cr 0.33333 0.66667 0.77481 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  O1 O 0.33333 0.66667 0.98547 1.00000
  O2 O 0.33951 0.17113 0.29331 1.00000
  O3 O 0.82887 0.16838 0.29331 1.00000
  O4 O 0.66667 0.33333 0.01453 1.00000
  O5 O 0.17113 0.83162 0.70669 1.00000
  O6 O 0.66049 0.82887 0.70669 1.00000
  O7 O 0.16838 0.33951 0.70669 1.00000
  O8 O 0.83162 0.66049 0.29331 1.00000
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