Sb3Te12P5
Alexandria ALEXAlex-ID: agm001820366 · Space group: Ia-3d (#230)
Basic Information
Formula
Sb3Te12P5
Alex-ID
agm001820366
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,544.21
ų
Cell a
14.8956
Å
Cell b
14.8956
Å
Cell c
14.8956
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sb3Te12P5
Sb
12.00 · 15.0%
P
20.00 · 25.0%
Te
48.00 · 60.0%
Energy & Stability
Energy above hull
0.3092
eV/atom
Formation energy
0.2610
eV/atom
Corrected total energy
-287.5827
eV
Raw total energy
-287.5827
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.4053
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C12_37_spg230
Decomposition
Sb2Te3 Te P
Computed at
2021-07-24 21:20:26.523126
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: agm001820366).
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 agm001820366
data_agm001820366
_cell_length_a 14.89561
_cell_length_b 14.89561
_cell_length_c 14.89561
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 2544.20993
_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
Sb1 Sb 0.75000 0.37500 0.12500 1.00000
Sb2 Sb 0.87500 0.75000 0.12500 1.00000
Sb3 Sb 0.37500 0.75000 0.62500 1.00000
Sb4 Sb 0.25000 0.12500 0.37500 1.00000
Sb5 Sb 0.87500 0.12500 0.25000 1.00000
Sb6 Sb 0.37500 0.62500 0.25000 1.00000
Sb7 Sb 0.62500 0.37500 0.75000 1.00000
Sb8 Sb 0.12500 0.87500 0.75000 1.00000
Sb9 Sb 0.75000 0.87500 0.62500 1.00000
Sb10 Sb 0.62500 0.25000 0.37500 1.00000
Sb11 Sb 0.12500 0.25000 0.87500 1.00000
Sb12 Sb 0.25000 0.62500 0.87500 1.00000
P1 P 0.12500 0.37500 0.25000 1.00000
P2 P 0.00000 0.50000 0.00000 1.00000
P3 P 0.00000 0.00000 0.00000 1.00000
P4 P 0.37500 0.25000 0.12500 1.00000
P5 P 0.50000 0.00000 0.50000 1.00000
P6 P 0.50000 0.50000 0.00000 1.00000
P7 P 0.12500 0.75000 0.37500 1.00000
P8 P 0.75000 0.12500 0.87500 1.00000
P9 P 0.75000 0.62500 0.37500 1.00000
P10 P 0.37500 0.12500 0.75000 1.00000
P11 P 0.62500 0.87500 0.25000 1.00000
P12 P 0.50000 0.50000 0.50000 1.00000
P13 P 0.50000 0.00000 0.00000 1.00000
P14 P 0.00000 0.00000 0.50000 1.00000
P15 P 0.25000 0.37500 0.62500 1.00000
P16 P 0.25000 0.87500 0.12500 1.00000
P17 P 0.00000 0.50000 0.50000 1.00000
P18 P 0.87500 0.25000 0.62500 1.00000
P19 P 0.62500 0.75000 0.87500 1.00000
P20 P 0.87500 0.62500 0.75000 1.00000
Te1 Te 0.71108 0.12456 0.03474 1.00000
Te2 Te 0.32366 0.53474 0.41018 1.00000
Te3 Te 0.96526 0.37544 0.28892 1.00000
Te4 Te 0.53474 0.21108 0.12456 1.00000
Te5 Te 0.58652 0.71108 0.67634 1.00000
Te6 Te 0.96526 0.58982 0.17634 1.00000
Te7 Te 0.32366 0.78892 0.41348 1.00000
Te8 Te 0.08982 0.91348 0.12456 1.00000
Te9 Te 0.58982 0.96526 0.67634 1.00000
Te10 Te 0.71108 0.58652 0.17634 1.00000
Te11 Te 0.78892 0.46526 0.37544 1.00000
Te12 Te 0.82366 0.91018 0.03474 1.00000
Te13 Te 0.12456 0.71108 0.53474 1.00000
Te14 Te 0.37544 0.41018 0.08652 1.00000
Te15 Te 0.08652 0.91018 0.37544 1.00000
Te16 Te 0.41348 0.12456 0.58982 1.00000
Te17 Te 0.08652 0.17634 0.21108 1.00000
Te18 Te 0.46526 0.67634 0.08982 1.00000
Te19 Te 0.82366 0.91348 0.28892 1.00000
Te20 Te 0.12456 0.41348 0.08982 1.00000
Te21 Te 0.37544 0.96526 0.78892 1.00000
Te22 Te 0.58982 0.62456 0.41348 1.00000
Te23 Te 0.91018 0.82366 0.53474 1.00000
Te24 Te 0.78892 0.32366 0.91348 1.00000
Te25 Te 0.41018 0.37544 0.58652 1.00000
Te26 Te 0.08982 0.17634 0.46526 1.00000
Te27 Te 0.21108 0.67634 0.08652 1.00000
Te28 Te 0.17634 0.08652 0.71108 1.00000
Te29 Te 0.62456 0.03474 0.21108 1.00000
Te30 Te 0.87544 0.58652 0.91018 1.00000
Te31 Te 0.53474 0.32366 0.91018 1.00000
Te32 Te 0.58652 0.87544 0.41018 1.00000
Te33 Te 0.91348 0.82366 0.78892 1.00000
Te34 Te 0.91348 0.08982 0.62456 1.00000
Te35 Te 0.87544 0.28892 0.46526 1.00000
Te36 Te 0.17634 0.08982 0.96526 1.00000
Te37 Te 0.62456 0.58982 0.91348 1.00000
Te38 Te 0.41018 0.03474 0.32366 1.00000
Te39 Te 0.28892 0.41348 0.82366 1.00000
Te40 Te 0.21108 0.53474 0.62456 1.00000
Te41 Te 0.91018 0.08652 0.87544 1.00000
Te42 Te 0.67634 0.21108 0.58652 1.00000
Te43 Te 0.46526 0.78892 0.87544 1.00000
Te44 Te 0.03474 0.41018 0.82366 1.00000
Te45 Te 0.41348 0.28892 0.32366 1.00000
Te46 Te 0.03474 0.62456 0.71108 1.00000
Te47 Te 0.67634 0.46526 0.58982 1.00000
Te48 Te 0.28892 0.87544 0.96526 1.00000
