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Ba5Bi2AsF

Alexandria ALEX

Alex-ID: agm005152158 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba5Bi2AsF
Alex-ID
agm005152158
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
719.13
ų
Cell a
4.9773
Å
Cell b
10.5206
Å
Cell c
14.1344
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Bi2AsF
Ba
10.00 · 55.6%
Bi
4.00 · 22.2%
As
2.00 · 11.1%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-1.4949
eV/atom
Corrected total energy
-73.7996
eV
Raw total energy
-73.7996
eV

Electronic Structure

Indirect band gap
0.2595
eV
Direct band gap
0.4008
eV
DOS at Fermi level
0.2563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Ba3BiAs Ba5Bi3F BaF2

Computed at

2023-01-20 23:14:29.889211

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: agm005152158).

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 agm005152158
data_agm005152158
_cell_length_a     4.97728
_cell_length_b     10.52058
_cell_length_c     14.13442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.68300
_cell_volume       719.12804
_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 0.36026 0.72052 0.00388 1.00000
  Ba2 Ba 0.70265 0.40529 0.85134 1.00000
  Ba3 Ba 0.50594 0.01187 0.79383 1.00000
  Ba4 Ba 0.29337 0.58674 0.65728 1.00000
  Ba5 Ba 0.95824 0.91649 0.53966 1.00000
  Ba6 Ba 0.63974 0.27948 0.50388 1.00000
  Ba7 Ba 0.29735 0.59471 0.35134 1.00000
  Ba8 Ba 0.49406 0.98813 0.29383 1.00000
  Ba9 Ba 0.70663 0.41326 0.15728 1.00000
  Ba10 Ba 0.04176 0.08351 0.03966 1.00000
  Bi1 Bi 0.88246 0.76492 0.80268 1.00000
  Bi2 Bi 0.11313 0.22626 0.69075 1.00000
  Bi3 Bi 0.11754 0.23508 0.30268 1.00000
  Bi4 Bi 0.88687 0.77374 0.19075 1.00000
  As1 As 0.80047 0.60094 0.50319 1.00000
  As2 As 0.19953 0.39906 0.00319 1.00000
  F1 F 0.51568 0.03136 0.98135 1.00000
  F2 F 0.48432 0.96864 0.48135 1.00000
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