Rb3Ba4C3O9F5
Alexandria ALEXAlex-ID: agm010650165 · Space group: P6_3mc (#186)
Basic Information
Formula
Rb3Ba4C3O9F5
Alex-ID
agm010650165
Elements
5
Sites
48
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
886.47
ų
Cell a
11.5286
Å
Cell b
11.5286
Å
Cell c
7.7015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ba4C3O9F5
Rb
6.00 · 12.5%
Ba
8.00 · 16.7%
C
6.00 · 12.5%
O
18.00 · 37.5%
F
10.00 · 20.8%
Energy & Stability
Energy above hull
0.0199
eV/atom
Formation energy
-2.9080
eV/atom
Corrected total energy
-319.5683
eV
Raw total energy
-306.9271
eV
Electronic Structure
Indirect band gap
4.3946
eV
Direct band gap
4.3946
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0294
μB
Additional Information
Prototype ID
A3B3C4D5E9_0_spg186
Decomposition
Rb2CO3 BaCO3 BaF2
Computed at
2024-08-25 00:06:08.715479
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: agm010650165).
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 agm010650165
data_agm010650165
_cell_length_a 11.52864
_cell_length_b 11.52864
_cell_length_c 7.70154
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 886.47106
_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
Rb1 Rb 0.76833 0.88417 0.54684 1.00000
Rb2 Rb 0.11583 0.88417 0.54684 1.00000
Rb3 Rb 0.11583 0.23167 0.54684 1.00000
Rb4 Rb 0.23167 0.11583 0.04684 1.00000
Rb5 Rb 0.88417 0.11583 0.04684 1.00000
Rb6 Rb 0.88417 0.76833 0.04684 1.00000
Ba1 Ba 0.66667 0.33333 0.86287 1.00000
Ba2 Ba 0.33333 0.66667 0.36287 1.00000
Ba3 Ba 0.46283 0.53717 0.90822 1.00000
Ba4 Ba 0.46283 0.92567 0.90822 1.00000
Ba5 Ba 0.07433 0.53717 0.90822 1.00000
Ba6 Ba 0.53717 0.46283 0.40822 1.00000
Ba7 Ba 0.53717 0.07433 0.40822 1.00000
Ba8 Ba 0.92567 0.46283 0.40822 1.00000
C1 C 0.19482 0.38964 0.14180 1.00000
C2 C 0.61036 0.80518 0.14180 1.00000
C3 C 0.19482 0.80518 0.14180 1.00000
C4 C 0.80518 0.61036 0.64180 1.00000
C5 C 0.38964 0.19482 0.64180 1.00000
C6 C 0.80518 0.19482 0.64180 1.00000
O1 O 0.17701 0.35402 0.97900 1.00000
O2 O 0.64598 0.82299 0.97900 1.00000
O3 O 0.17701 0.82299 0.97900 1.00000
O4 O 0.82299 0.64598 0.47900 1.00000
O5 O 0.35402 0.17701 0.47900 1.00000
O6 O 0.82299 0.17701 0.47900 1.00000
O7 O 0.10700 0.40989 0.22280 1.00000
O8 O 0.59011 0.69710 0.22280 1.00000
O9 O 0.30290 0.89300 0.22280 1.00000
O10 O 0.89300 0.59011 0.72280 1.00000
O11 O 0.40989 0.30290 0.72280 1.00000
O12 O 0.69710 0.10700 0.72280 1.00000
O13 O 0.10700 0.69710 0.22280 1.00000
O14 O 0.59011 0.89300 0.22280 1.00000
O15 O 0.30290 0.40989 0.22280 1.00000
O16 O 0.89300 0.30290 0.72280 1.00000
O17 O 0.40989 0.10700 0.72280 1.00000
O18 O 0.69710 0.59011 0.72280 1.00000
F1 F 0.42783 0.57217 0.58829 1.00000
F2 F 0.42783 0.85566 0.58829 1.00000
F3 F 0.14434 0.57217 0.58829 1.00000
F4 F 0.57217 0.42783 0.08829 1.00000
F5 F 0.57217 0.14434 0.08829 1.00000
F6 F 0.85566 0.42783 0.08829 1.00000
F7 F 0.33333 0.66667 0.00494 1.00000
F8 F 0.66667 0.33333 0.50494 1.00000
F9 F 0.00000 0.00000 0.27964 1.00000
F10 F 0.00000 0.00000 0.77964 1.00000
