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CsBaGaF6

Alexandria ALEX

Alex-ID: agm005087352 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsBaGaF6
Alex-ID
agm005087352
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
203.46
ų
Cell a
6.2998
Å
Cell b
6.2998
Å
Cell c
5.9222
Å
α angle
90.02
°
β angle
89.98
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBaGaF6
Cs
1.00 · 11.1%
Ba
1.00 · 11.1%
Ga
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-3.3931
eV/atom
Corrected total energy
-44.8699
eV
Raw total energy
-44.8699
eV

Electronic Structure

Indirect band gap
5.5350
eV
Direct band gap
5.5350
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Ba5Ga2F16 Cs3Ga2F9 Cs2GaF5

Computed at

2022-12-15 05:18:22.285585

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: agm005087352).

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 agm005087352
data_agm005087352
_cell_length_a     6.29981
_cell_length_b     6.29982
_cell_length_c     5.92220
_cell_angle_alpha  90.01684
_cell_angle_beta   89.98354
_cell_angle_gamma  59.95412
_cell_volume       203.45532
_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
  Cs1 Cs 0.99986 0.99990 0.99982 1.00000
  Ba1 Ba 0.66653 0.66656 0.49973 1.00000
  Ga1 Ga 0.33337 0.33339 0.50006 1.00000
  F1 F 0.07636 0.34039 0.31408 1.00000
  F2 F 0.34076 0.07619 0.68602 1.00000
  F3 F 0.58281 0.34116 0.68613 1.00000
  F4 F 0.07565 0.58353 0.68569 1.00000
  F5 F 0.34073 0.58303 0.31397 1.00000
  F6 F 0.58369 0.07588 0.31441 1.00000
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