Cs4Ti2AsO4F9
Alexandria ALEXAlex-ID: agm010899167 · Space group: P2_1/c (#14)
Basic Information
Formula
Cs4Ti2AsO4F9
Alex-ID
agm010899167
Elements
5
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,643.78
ų
Cell a
11.7888
Å
Cell b
6.5921
Å
Cell c
22.0705
Å
α angle
73.41
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs4Ti2AsO4F9
Cs
16.00 · 20.0%
Ti
8.00 · 10.0%
As
4.00 · 5.0%
O
16.00 · 20.0%
F
36.00 · 45.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.1843
eV/atom
Corrected total energy
-480.6724
eV
Raw total energy
-469.4358
eV
Electronic Structure
Indirect band gap
3.0604
eV
Direct band gap
3.0617
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5318
μB
Additional Information
Prototype ID
AB2C4D4E9_0_spg14
Decomposition
Cs4Ti2AsO4F9
Computed at
2024-09-29 21:20:53.840255
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: agm010899167).
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 agm010899167
data_agm010899167
_cell_length_a 11.78885
_cell_length_b 6.59212
_cell_length_c 22.07047
_cell_angle_alpha 73.41037
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1643.77902
_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 0.54615 0.85044 0.16266 1.00000
Cs2 Cs 0.95385 0.85044 0.66266 1.00000
Cs3 Cs 0.76169 0.05369 0.48068 1.00000
Cs4 Cs 0.23831 0.94631 0.51932 1.00000
Cs5 Cs 0.25659 0.36728 0.14504 1.00000
Cs6 Cs 0.26169 0.94631 0.01932 1.00000
Cs7 Cs 0.95841 0.86766 0.15110 1.00000
Cs8 Cs 0.54159 0.86766 0.65110 1.00000
Cs9 Cs 0.74341 0.63272 0.85496 1.00000
Cs10 Cs 0.45841 0.13234 0.34890 1.00000
Cs11 Cs 0.04159 0.13234 0.84890 1.00000
Cs12 Cs 0.04615 0.14956 0.33734 1.00000
Cs13 Cs 0.75659 0.63272 0.35496 1.00000
Cs14 Cs 0.73831 0.05369 0.98068 1.00000
Cs15 Cs 0.24341 0.36728 0.64504 1.00000
Cs16 Cs 0.45385 0.14956 0.83734 1.00000
Ti1 Ti 0.50000 0.50000 0.50000 1.00000
Ti2 Ti 0.24907 0.77328 0.25129 1.00000
Ti3 Ti 0.75093 0.22672 0.74871 1.00000
Ti4 Ti 0.74907 0.22672 0.24871 1.00000
Ti5 Ti 0.00000 0.50000 0.00000 1.00000
Ti6 Ti 0.50000 0.50000 0.00000 1.00000
Ti7 Ti 0.25093 0.77328 0.75129 1.00000
Ti8 Ti 0.00000 0.50000 0.50000 1.00000
As1 As 0.25253 0.54913 0.41144 1.00000
As2 As 0.75253 0.45087 0.08856 1.00000
As3 As 0.24747 0.54913 0.91144 1.00000
As4 As 0.74747 0.45087 0.58856 1.00000
O1 O 0.64821 0.40553 0.03843 1.00000
O2 O 0.87701 0.37327 0.05952 1.00000
O3 O 0.24819 0.30400 0.90352 1.00000
O4 O 0.12299 0.62673 0.94048 1.00000
O5 O 0.35179 0.59447 0.96157 1.00000
O6 O 0.74819 0.69600 0.59648 1.00000
O7 O 0.85179 0.40553 0.53843 1.00000
O8 O 0.73081 0.25503 0.15977 1.00000
O9 O 0.23081 0.74497 0.34023 1.00000
O10 O 0.76919 0.25503 0.65977 1.00000
O11 O 0.62299 0.37327 0.55952 1.00000
O12 O 0.75181 0.69600 0.09648 1.00000
O13 O 0.14821 0.59447 0.46157 1.00000
O14 O 0.25181 0.30400 0.40352 1.00000
O15 O 0.37701 0.62673 0.44048 1.00000
O16 O 0.26919 0.74497 0.84023 1.00000
F1 F 0.46429 0.63570 0.06299 1.00000
F2 F 0.93382 0.75524 0.44807 1.00000
F3 F 0.26585 0.82115 0.16045 1.00000
F4 F 0.63711 0.43403 0.73731 1.00000
F5 F 0.63764 0.00674 0.26793 1.00000
F6 F 0.63898 0.01034 0.75755 1.00000
F7 F 0.53571 0.36430 0.93701 1.00000
F8 F 0.86289 0.43403 0.23731 1.00000
F9 F 0.40834 0.26370 0.54130 1.00000
F10 F 0.43382 0.24476 0.05193 1.00000
F11 F 0.96429 0.36430 0.43701 1.00000
F12 F 0.36289 0.56597 0.26269 1.00000
F13 F 0.86236 0.00674 0.76793 1.00000
F14 F 0.86102 0.01034 0.25755 1.00000
F15 F 0.44313 0.64629 0.55694 1.00000
F16 F 0.36304 0.57125 0.74827 1.00000
F17 F 0.23415 0.82115 0.66045 1.00000
F18 F 0.59166 0.73630 0.45870 1.00000
F19 F 0.55687 0.35371 0.44306 1.00000
F20 F 0.90834 0.73630 0.95870 1.00000
F21 F 0.03571 0.63570 0.56299 1.00000
F22 F 0.06618 0.24476 0.55193 1.00000
F23 F 0.13711 0.56597 0.76269 1.00000
F24 F 0.76585 0.17885 0.33955 1.00000
F25 F 0.94313 0.35371 0.94306 1.00000
F26 F 0.36102 0.98966 0.24245 1.00000
F27 F 0.63696 0.42875 0.25173 1.00000
F28 F 0.56618 0.75524 0.94807 1.00000
F29 F 0.73415 0.17885 0.83955 1.00000
F30 F 0.36236 0.99326 0.73207 1.00000
F31 F 0.13696 0.57125 0.24827 1.00000
F32 F 0.13898 0.98966 0.74245 1.00000
F33 F 0.09166 0.26370 0.04130 1.00000
F34 F 0.86304 0.42875 0.75173 1.00000
F35 F 0.05687 0.64629 0.05694 1.00000
F36 F 0.13764 0.99326 0.23207 1.00000
