K3Sb5(PO4)6
Alexandria ALEXAlex-ID: agm017164138 · Space group: C2/c (#15)
Basic Information
Formula
K3Sb5(PO4)6
Alex-ID
agm017164138
Elements
4
Sites
76
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,115.51
ų
Cell a
9.5177
Å
Cell b
9.5177
Å
Cell c
19.2219
Å
α angle
69.95
°
β angle
110.05
°
γ angle
136.42
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Sb5(PO4)6
K
6.00 · 7.9%
Sb
10.00 · 13.2%
P
12.00 · 15.8%
O
48.00 · 63.2%
Energy & Stability
Energy above hull
0.0051
eV/atom
Formation energy
-2.4108
eV/atom
Corrected total energy
-533.9707
eV
Raw total energy
-500.2608
eV
Electronic Structure
Indirect band gap
4.1533
eV
Direct band gap
4.1533
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C6D24_3_spg15
Decomposition
K3Sb2(PO4)3 SbPO4
Computed at
2025-04-02 15:22:27
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: agm017164138).
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 agm017164138
data_agm017164138
_cell_length_a 9.51766
_cell_length_b 9.51766
_cell_length_c 19.22193
_cell_angle_alpha 69.95147
_cell_angle_beta 110.04853
_cell_angle_gamma 136.42172
_cell_volume 1115.51408
_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 0.27769 0.27769 0.25000 1.00000
K2 K 0.72231 0.72231 0.75000 1.00000
K3 K 0.31717 0.50135 0.43037 1.00000
K4 K 0.49865 0.68283 0.93037 1.00000
K5 K 0.68283 0.49865 0.56963 1.00000
K6 K 0.50135 0.31717 0.06963 1.00000
Sb1 Sb 0.02011 0.77467 0.95642 1.00000
Sb2 Sb 0.32677 0.78864 0.20118 1.00000
Sb3 Sb 0.21136 0.67323 0.70118 1.00000
Sb4 Sb 0.67323 0.21136 0.79882 1.00000
Sb5 Sb 0.22533 0.97989 0.45642 1.00000
Sb6 Sb 0.97989 0.22533 0.04358 1.00000
Sb7 Sb 0.77467 0.02011 0.54358 1.00000
Sb8 Sb 0.18769 0.18769 0.75000 1.00000
Sb9 Sb 0.81231 0.81231 0.25000 1.00000
Sb10 Sb 0.78864 0.32677 0.29882 1.00000
P1 P 0.02060 0.15690 0.88534 1.00000
P2 P 0.88273 0.31487 0.15014 1.00000
P3 P 0.31487 0.88273 0.34986 1.00000
P4 P 0.70218 0.45270 0.40059 1.00000
P5 P 0.68513 0.11727 0.65014 1.00000
P6 P 0.11727 0.68513 0.84986 1.00000
P7 P 0.15690 0.02060 0.61466 1.00000
P8 P 0.29782 0.54730 0.59941 1.00000
P9 P 0.54730 0.29782 0.90059 1.00000
P10 P 0.84310 0.97940 0.38534 1.00000
P11 P 0.97940 0.84310 0.11466 1.00000
P12 P 0.45270 0.70218 0.09941 1.00000
O1 O 0.62601 0.84939 0.05300 1.00000
O2 O 0.15061 0.37399 0.55300 1.00000
O3 O 0.06223 0.06642 0.38892 1.00000
O4 O 0.52921 0.67556 0.18787 1.00000
O5 O 0.47787 0.29625 0.41945 1.00000
O6 O 0.67556 0.52921 0.31213 1.00000
O7 O 0.34509 0.77252 0.09579 1.00000
O8 O 0.24281 0.13441 0.54036 1.00000
O9 O 0.30757 0.15945 0.67731 1.00000
O10 O 0.84055 0.69243 0.17731 1.00000
O11 O 0.12663 0.59134 0.93086 1.00000
O12 O 0.82337 0.07749 0.65470 1.00000
O13 O 0.80955 0.31072 0.68565 1.00000
O14 O 0.88773 0.18386 0.36318 1.00000
O15 O 0.52213 0.70375 0.58055 1.00000
O16 O 0.06642 0.06223 0.11108 1.00000
O17 O 0.07749 0.82337 0.84530 1.00000
O18 O 0.87337 0.40866 0.06914 1.00000
O19 O 0.75719 0.86559 0.45964 1.00000
O20 O 0.92251 0.17663 0.15470 1.00000
O21 O 0.18386 0.88773 0.13682 1.00000
O22 O 0.47601 0.06788 0.29388 1.00000
O23 O 0.70375 0.52213 0.91945 1.00000
O24 O 0.32444 0.47079 0.68787 1.00000
O25 O 0.68928 0.19045 0.18565 1.00000
O26 O 0.93358 0.93777 0.88892 1.00000
O27 O 0.15945 0.30757 0.82269 1.00000
O28 O 0.17663 0.92251 0.34530 1.00000
O29 O 0.19045 0.68928 0.31435 1.00000
O30 O 0.06788 0.47601 0.20612 1.00000
O31 O 0.77252 0.34509 0.40421 1.00000
O32 O 0.22748 0.65491 0.59579 1.00000
O33 O 0.40866 0.87337 0.43086 1.00000
O34 O 0.52399 0.93212 0.70612 1.00000
O35 O 0.86559 0.75719 0.04036 1.00000
O36 O 0.47079 0.32444 0.81213 1.00000
O37 O 0.84939 0.62601 0.44700 1.00000
O38 O 0.81614 0.11227 0.86318 1.00000
O39 O 0.29625 0.47787 0.08055 1.00000
O40 O 0.13441 0.24281 0.95964 1.00000
O41 O 0.37399 0.15061 0.94700 1.00000
O42 O 0.11227 0.81614 0.63682 1.00000
O43 O 0.93777 0.93358 0.61108 1.00000
O44 O 0.59134 0.12663 0.56914 1.00000
O45 O 0.31072 0.80955 0.81435 1.00000
O46 O 0.93212 0.52399 0.79388 1.00000
O47 O 0.69243 0.84055 0.32269 1.00000
O48 O 0.65491 0.22748 0.90421 1.00000
