CsBC3NOF9
Alexandria ALEXAlex-ID: agm006222003 · Space group: P2_1/c (#14)
Basic Information
Formula
CsBC3NOF9
Alex-ID
agm006222003
Elements
6
Sites
64
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
989.31
ų
Cell a
15.4328
Å
Cell b
7.4494
Å
Cell c
9.4674
Å
α angle
65.36
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsBC3NOF9
Cs
4.00 · 6.3%
B
4.00 · 6.3%
C
12.00 · 18.8%
N
4.00 · 6.3%
O
4.00 · 6.3%
F
36.00 · 56.3%
Energy & Stability
Energy above hull
0.4747
eV/atom
Formation energy
-1.8014
eV/atom
Corrected total energy
-358.8930
eV
Raw total energy
-356.0839
eV
Electronic Structure
Indirect band gap
2.5567
eV
Direct band gap
2.5567
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1069
μB
Additional Information
Prototype ID
ABCDE3F9_0_spg14
Decomposition
CsBF4 CF4 CO2 N2 C
Computed at
2024-03-20 06:45:11
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: agm006222003).
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 agm006222003
data_agm006222003
_cell_length_a 15.43276
_cell_length_b 7.44941
_cell_length_c 9.46743
_cell_angle_alpha 65.35890
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 989.30804
_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 0.61045 0.89950 0.69386 1.00000
Cs2 Cs 0.11045 0.10050 0.80614 1.00000
Cs3 Cs 0.38955 0.10050 0.30614 1.00000
Cs4 Cs 0.88955 0.89950 0.19386 1.00000
B1 B 0.90748 0.60097 0.83562 1.00000
B2 B 0.40748 0.39903 0.66438 1.00000
B3 B 0.09252 0.39903 0.16438 1.00000
B4 B 0.59252 0.60097 0.33562 1.00000
C1 C 0.32347 0.54286 0.57677 1.00000
C2 C 0.62533 0.83370 0.26060 1.00000
C3 C 0.54793 0.55692 0.19324 1.00000
C4 C 0.45207 0.44308 0.80676 1.00000
C5 C 0.95207 0.55692 0.69324 1.00000
C6 C 0.12533 0.16630 0.23940 1.00000
C7 C 0.67653 0.45714 0.42323 1.00000
C8 C 0.82347 0.45714 0.92323 1.00000
C9 C 0.37467 0.16630 0.73940 1.00000
C10 C 0.17653 0.54286 0.07677 1.00000
C11 C 0.87467 0.83370 0.76060 1.00000
C12 C 0.04793 0.44308 0.30676 1.00000
N1 N 0.52035 0.58395 0.46201 1.00000
N2 N 0.02035 0.41605 0.03799 1.00000
N3 N 0.47965 0.41605 0.53799 1.00000
N4 N 0.97965 0.58395 0.96201 1.00000
O1 O 0.00011 0.26854 0.00665 1.00000
O2 O 0.50011 0.73146 0.49335 1.00000
O3 O 0.49989 0.26854 0.50665 1.00000
O4 O 0.99989 0.73146 0.99335 1.00000
F1 F 0.18267 0.71896 0.09015 1.00000
F2 F 0.24418 0.45262 0.62967 1.00000
F3 F 0.07776 0.31550 0.45261 1.00000
F4 F 0.18775 0.12672 0.35334 1.00000
F5 F 0.81733 0.28104 0.90985 1.00000
F6 F 0.75582 0.54738 0.37033 1.00000
F7 F 0.83669 0.89189 0.86733 1.00000
F8 F 0.16331 0.10811 0.13267 1.00000
F9 F 0.43952 0.03205 0.81030 1.00000
F10 F 0.43992 0.62706 0.80309 1.00000
F11 F 0.74418 0.54738 0.87033 1.00000
F12 F 0.93952 0.96795 0.68970 1.00000
F13 F 0.67706 0.40815 0.58105 1.00000
F14 F 0.93992 0.37294 0.69691 1.00000
F15 F 0.42224 0.31550 0.95261 1.00000
F16 F 0.04069 0.58590 0.68658 1.00000
F17 F 0.82294 0.40815 0.08105 1.00000
F18 F 0.81225 0.87328 0.64666 1.00000
F19 F 0.33669 0.10811 0.63267 1.00000
F20 F 0.57776 0.68450 0.04739 1.00000
F21 F 0.31733 0.71896 0.59015 1.00000
F22 F 0.25582 0.45262 0.12967 1.00000
F23 F 0.17706 0.59185 0.91895 1.00000
F24 F 0.68267 0.28104 0.40985 1.00000
F25 F 0.92224 0.68450 0.54739 1.00000
F26 F 0.66331 0.89189 0.36733 1.00000
F27 F 0.45931 0.58590 0.18658 1.00000
F28 F 0.32294 0.59185 0.41895 1.00000
F29 F 0.56008 0.37294 0.19691 1.00000
F30 F 0.06008 0.62706 0.30309 1.00000
F31 F 0.31225 0.12672 0.85334 1.00000
F32 F 0.95931 0.41410 0.31342 1.00000
F33 F 0.06048 0.03205 0.31030 1.00000
F34 F 0.56048 0.96795 0.18970 1.00000
F35 F 0.54069 0.41410 0.81342 1.00000
F36 F 0.68775 0.87328 0.14666 1.00000
