CsP8(WO5)8
Alexandria ALEXAlex-ID: agm005263097 · Space group: Pm (#6)
Basic Information
Formula
CsP8(WO5)8
Alex-ID
agm005263097
Elements
4
Sites
57
Space group
Pm (#6)
Crystal system
monoclinic
Volume
899.19
ų
Cell a
5.3852
Å
Cell b
12.4840
Å
Cell c
13.3753
Å
α angle
90.00
°
β angle
89.93
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsP8(WO5)8
Cs
1.00 · 1.8%
P
8.00 · 14.0%
W
8.00 · 14.0%
O
40.00 · 70.2%
Energy & Stability
Energy above hull
0.0415
eV/atom
Formation energy
-2.4108
eV/atom
Corrected total energy
-483.5049
eV
Raw total energy
-420.6053
eV
Electronic Structure
Indirect band gap
0.7200
eV
Direct band gap
0.7610
eV
DOS at Fermi level
-0.2524
Total magnetisation
9.0000
μB
Additional Information
Prototype ID
AB8C8D40_0_spg6
Decomposition
PWO5 CsPO3 WO2
Computed at
2024-10-10 23:50:30
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: agm005263097).
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 agm005263097
data_agm005263097
_cell_length_a 5.38516
_cell_length_b 12.48396
_cell_length_c 13.37529
_cell_angle_alpha 90.00000
_cell_angle_beta 89.92665
_cell_angle_gamma 90.00000
_cell_volume 899.19469
_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 0.25097 0.25000 0.79276 1.00000
P1 P 0.26135 0.37008 0.51634 1.00000
P2 P 0.76606 0.13037 0.98263 1.00000
P3 P 0.74326 0.86743 0.48170 1.00000
P4 P 0.23338 0.63173 0.01831 1.00000
P5 P 0.74326 0.63257 0.48170 1.00000
P6 P 0.23338 0.86827 0.01831 1.00000
P7 P 0.26135 0.12992 0.51634 1.00000
P8 P 0.76606 0.36963 0.98263 1.00000
W1 W 0.25138 0.90186 0.65376 1.00000
W2 W 0.75080 0.59913 0.84941 1.00000
W3 W 0.74902 0.40290 0.34632 1.00000
W4 W 0.25107 0.09788 0.14949 1.00000
W5 W 0.74902 0.09710 0.34632 1.00000
W6 W 0.25107 0.40212 0.14949 1.00000
W7 W 0.25138 0.59814 0.65376 1.00000
W8 W 0.75080 0.90087 0.84941 1.00000
O1 O 0.02349 0.56490 0.76251 1.00000
O2 O 0.52692 0.92842 0.73070 1.00000
O3 O 0.96950 0.07422 0.23881 1.00000
O4 O 0.47200 0.42325 0.26975 1.00000
O5 O 0.96950 0.42578 0.23881 1.00000
O6 O 0.47200 0.07675 0.26975 1.00000
O7 O 0.02349 0.93510 0.76251 1.00000
O8 O 0.52692 0.57158 0.73070 1.00000
O9 O 0.24386 0.25000 0.56119 1.00000
O10 O 0.74147 0.25000 0.93417 1.00000
O11 O 0.77230 0.75000 0.43262 1.00000
O12 O 0.25299 0.75000 0.06641 1.00000
O13 O 0.95901 0.61613 0.55355 1.00000
O14 O 0.43597 0.88097 0.94098 1.00000
O15 O 0.05049 0.11733 0.44169 1.00000
O16 O 0.57120 0.37959 0.06331 1.00000
O17 O 0.05049 0.38267 0.44169 1.00000
O18 O 0.57120 0.12041 0.06331 1.00000
O19 O 0.95901 0.88387 0.55355 1.00000
O20 O 0.43597 0.61903 0.94098 1.00000
O21 O 0.22606 0.43449 0.61207 1.00000
O22 O 0.71559 0.06311 0.88916 1.00000
O23 O 0.76827 0.94090 0.38964 1.00000
O24 O 0.27429 0.55894 0.11032 1.00000
O25 O 0.76827 0.55910 0.38964 1.00000
O26 O 0.27429 0.94106 0.11032 1.00000
O27 O 0.22606 0.06551 0.61207 1.00000
O28 O 0.71559 0.43689 0.88916 1.00000
O29 O 0.48800 0.62563 0.52931 1.00000
O30 O 0.97157 0.88257 0.97775 1.00000
O31 O 0.52003 0.11783 0.47134 1.00000
O32 O 0.03299 0.37979 0.01930 1.00000
O33 O 0.52003 0.38217 0.47134 1.00000
O34 O 0.03299 0.12021 0.01930 1.00000
O35 O 0.48800 0.87437 0.52931 1.00000
O36 O 0.97157 0.61743 0.97775 1.00000
O37 O 0.21966 0.75000 0.68392 1.00000
O38 O 0.75132 0.75000 0.83174 1.00000
O39 O 0.75330 0.25000 0.33089 1.00000
O40 O 0.24569 0.25000 0.16829 1.00000
