CsBa12Ge4S2O26F
Alexandria ALEXAlex-ID: agm010316752 · Space group: R-3m (#166)
Basic Information
Formula
CsBa12Ge4S2O26F
Alex-ID
agm010316752
Elements
6
Sites
46
Space group
R-3m (#166)
Crystal system
trigonal
Volume
894.70
ų
Cell a
16.1420
Å
Cell b
16.1420
Å
Cell c
16.1420
Å
α angle
29.36
°
β angle
29.36
°
γ angle
29.36
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsBa12Ge4S2O26F
Cs
1.00 · 2.2%
Ba
12.00 · 26.1%
Ge
4.00 · 8.7%
S
2.00 · 4.3%
O
26.00 · 56.5%
F
1.00 · 2.2%
Energy & Stability
Energy above hull
0.0090
eV/atom
Formation energy
-2.8466
eV/atom
Corrected total energy
-311.9300
eV
Raw total energy
-292.3435
eV
Electronic Structure
Indirect band gap
3.3494
eV
Direct band gap
3.3727
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3115
μB
Additional Information
Prototype ID
ABC2D4E12F26_0_spg166
Decomposition
Ba3GeO5 Ba2GeO4 Cs2SO4 BaF2 BaSO4
Computed at
2024-08-09 02:24:00.583907
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: agm010316752).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010316752
data_agm010316752
_cell_length_a 16.14202
_cell_length_b 16.14202
_cell_length_c 16.14202
_cell_angle_alpha 29.35879
_cell_angle_beta 29.35879
_cell_angle_gamma 29.35879
_cell_volume 894.69501
_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 0.00000 0.00000 0.00000 1.00000
Ba1 Ba 0.44338 0.44338 0.92563 1.00000
Ba2 Ba 0.30736 0.30736 0.78077 1.00000
Ba3 Ba 0.92563 0.44338 0.44338 1.00000
Ba4 Ba 0.30736 0.78077 0.30736 1.00000
Ba5 Ba 0.69264 0.21923 0.69264 1.00000
Ba6 Ba 0.55662 0.07437 0.55662 1.00000
Ba7 Ba 0.44338 0.92563 0.44338 1.00000
Ba8 Ba 0.07437 0.55662 0.55662 1.00000
Ba9 Ba 0.69264 0.69264 0.21923 1.00000
Ba10 Ba 0.78077 0.30736 0.30736 1.00000
Ba11 Ba 0.21923 0.69264 0.69264 1.00000
Ba12 Ba 0.55662 0.55662 0.07437 1.00000
Ge1 Ge 0.20513 0.20513 0.20513 1.00000
Ge2 Ge 0.92044 0.92044 0.92044 1.00000
Ge3 Ge 0.07956 0.07956 0.07956 1.00000
Ge4 Ge 0.79487 0.79487 0.79487 1.00000
S1 S 0.32506 0.32506 0.32506 1.00000
S2 S 0.67494 0.67494 0.67494 1.00000
O1 O 0.11870 0.11870 0.11870 1.00000
O2 O 0.51292 0.21481 0.21481 1.00000
O3 O 0.04852 0.68547 0.68547 1.00000
O4 O 0.42964 0.42964 0.42964 1.00000
O5 O 0.78519 0.48708 0.78519 1.00000
O6 O 0.48708 0.78519 0.78519 1.00000
O7 O 0.80742 0.17386 0.80742 1.00000
O8 O 0.68547 0.04852 0.68547 1.00000
O9 O 0.78519 0.78519 0.48708 1.00000
O10 O 0.31453 0.31453 0.95148 1.00000
O11 O 0.80742 0.80742 0.17386 1.00000
O12 O 0.21481 0.51292 0.21481 1.00000
O13 O 0.19258 0.19258 0.82614 1.00000
O14 O 0.17386 0.80742 0.80742 1.00000
O15 O 0.57036 0.57036 0.57036 1.00000
O16 O 0.68547 0.68547 0.04852 1.00000
O17 O 0.64250 0.64250 0.64250 1.00000
O18 O 0.24433 0.24433 0.24433 1.00000
O19 O 0.21481 0.21481 0.51292 1.00000
O20 O 0.82614 0.19258 0.19258 1.00000
O21 O 0.19258 0.82614 0.19258 1.00000
O22 O 0.88130 0.88130 0.88130 1.00000
O23 O 0.35750 0.35750 0.35750 1.00000
O24 O 0.95148 0.31453 0.31453 1.00000
O25 O 0.75567 0.75567 0.75567 1.00000
O26 O 0.31453 0.95148 0.31453 1.00000
F1 F 0.50000 0.50000 0.50000 1.00000
