K2SbPWO8
Alexandria ALEXAlex-ID: agm010930122 · Space group: Ibca (#73)
Basic Information
Formula
K2SbPWO8
Alex-ID
agm010930122
Elements
5
Sites
52
Space group
Ibca (#73)
Crystal system
orthorhombic
Volume
891.89
ų
Cell a
12.4039
Å
Cell b
12.4039
Å
Cell c
12.4039
Å
α angle
147.38
°
β angle
118.31
°
γ angle
71.55
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2SbPWO8
K
8.00 · 15.4%
Sb
4.00 · 7.7%
P
4.00 · 7.7%
W
4.00 · 7.7%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0371
eV/atom
Formation energy
-2.3055
eV/atom
Corrected total energy
-377.3095
eV
Raw total energy
-337.4322
eV
Electronic Structure
Indirect band gap
3.5671
eV
Direct band gap
3.6678
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E8_8_spg73
Decomposition
K2W2O7 Sb2WO6 K5Sb(P2O7)2 Sb2O3
Computed at
2024-12-10 07:10:32
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: agm010930122).
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 agm010930122
data_agm010930122
_cell_length_a 12.40388
_cell_length_b 12.40388
_cell_length_c 12.40388
_cell_angle_alpha 147.37585
_cell_angle_beta 118.30825
_cell_angle_gamma 71.55222
_cell_volume 891.88959
_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
K1 K 0.24033 0.62957 0.55380 1.00000
K2 K 0.25967 0.81347 0.38924 1.00000
K3 K 0.92423 0.87043 0.11076 1.00000
K4 K 0.57577 0.68653 0.94620 1.00000
K5 K 0.75967 0.37043 0.44620 1.00000
K6 K 0.74033 0.18653 0.61076 1.00000
K7 K 0.07577 0.12957 0.88924 1.00000
K8 K 0.42423 0.31347 0.05380 1.00000
Sb1 Sb 0.15723 0.75000 0.90723 1.00000
Sb2 Sb 0.34277 0.25000 0.59277 1.00000
Sb3 Sb 0.84277 0.25000 0.09277 1.00000
Sb4 Sb 0.65723 0.75000 0.40723 1.00000
P1 P 0.93080 0.75000 0.68080 1.00000
P2 P 0.56920 0.25000 0.81920 1.00000
P3 P 0.06920 0.25000 0.31920 1.00000
P4 P 0.43080 0.75000 0.18080 1.00000
W1 W 0.08377 0.33377 0.75000 1.00000
W2 W 0.41623 0.16623 0.25000 1.00000
W3 W 0.91623 0.66623 0.25000 1.00000
W4 W 0.58377 0.83377 0.75000 1.00000
O1 O 0.94735 0.70251 0.77123 1.00000
O2 O 0.55265 0.32389 0.75517 1.00000
O3 O 0.06872 0.79749 0.74483 1.00000
O4 O 0.43128 0.17611 0.72877 1.00000
O5 O 0.05265 0.29749 0.22877 1.00000
O6 O 0.44735 0.67611 0.24483 1.00000
O7 O 0.93128 0.20251 0.25517 1.00000
O8 O 0.56872 0.82389 0.27123 1.00000
O9 O 0.10024 0.59452 0.92624 1.00000
O10 O 0.39976 0.32600 0.49427 1.00000
O11 O 0.33172 0.90548 0.00573 1.00000
O12 O 0.16828 0.17400 0.57376 1.00000
O13 O 0.89976 0.40548 0.07376 1.00000
O14 O 0.60024 0.67400 0.50573 1.00000
O15 O 0.66828 0.09452 0.99427 1.00000
O16 O 0.83172 0.82600 0.42624 1.00000
O17 O 0.36478 0.57981 0.93135 1.00000
O18 O 0.13522 0.06657 0.21503 1.00000
O19 O 0.35154 0.92019 0.28497 1.00000
O20 O 0.14846 0.43343 0.56865 1.00000
O21 O 0.63522 0.42019 0.06865 1.00000
O22 O 0.86478 0.93343 0.78497 1.00000
O23 O 0.64846 0.07981 0.71503 1.00000
O24 O 0.85154 0.56657 0.43135 1.00000
O25 O 0.92102 0.21777 0.57189 1.00000
O26 O 0.57898 0.15087 0.29676 1.00000
O27 O 0.35412 0.28223 0.20324 1.00000
O28 O 0.14588 0.34913 0.92811 1.00000
O29 O 0.07898 0.78223 0.42811 1.00000
O30 O 0.42102 0.84913 0.70324 1.00000
O31 O 0.64588 0.71777 0.79676 1.00000
O32 O 0.85412 0.65087 0.07189 1.00000
