Bi2(PSe3)3
Alexandria ALEXAlex-ID: agm005234481 · Space group: P-1 (#2)
Basic Information
Formula
Bi2(PSe3)3
Alex-ID
agm005234481
Elements
3
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,591.51
ų
Cell a
6.9723
Å
Cell b
12.4998
Å
Cell c
18.3228
Å
α angle
94.23
°
β angle
90.19
°
γ angle
92.01
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Bi2(PSe3)3
Bi
8.00 · 14.3%
P
12.00 · 21.4%
Se
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0043
eV/atom
Formation energy
-0.1838
eV/atom
Corrected total energy
-231.9202
eV
Raw total energy
-231.9202
eV
Electronic Structure
Indirect band gap
1.4183
eV
Direct band gap
1.4290
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C9_34_spg2
Decomposition
Bi2(PSe3)3
Computed at
2023-01-01 22:41:50.345676
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: agm005234481).
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 agm005234481
data_agm005234481
_cell_length_a 6.97231
_cell_length_b 12.49982
_cell_length_c 18.32277
_cell_angle_alpha 94.23434
_cell_angle_beta 90.18719
_cell_angle_gamma 92.01030
_cell_volume 1591.51152
_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
Bi1 Bi 0.52678 0.40247 0.38407 1.00000
Bi2 Bi 0.06483 0.46786 0.80904 1.00000
Bi3 Bi 0.43411 0.98365 0.31335 1.00000
Bi4 Bi 0.98360 0.90778 0.88690 1.00000
Bi5 Bi 0.01640 0.09222 0.11310 1.00000
Bi6 Bi 0.56589 0.01635 0.68665 1.00000
Bi7 Bi 0.93517 0.53214 0.19096 1.00000
Bi8 Bi 0.47322 0.59753 0.61593 1.00000
P1 P 0.56576 0.92063 0.51098 1.00000
P2 P 0.53995 0.25268 0.18399 1.00000
P3 P 0.06021 0.49016 0.44269 1.00000
P4 P 0.04513 0.16520 0.77186 1.00000
P5 P 0.42910 0.41267 0.15489 1.00000
P6 P 0.93035 0.17689 0.88747 1.00000
P7 P 0.95487 0.83480 0.22814 1.00000
P8 P 0.46005 0.74732 0.81601 1.00000
P9 P 0.43424 0.07937 0.48902 1.00000
P10 P 0.57090 0.58733 0.84511 1.00000
P11 P 0.93979 0.50984 0.55731 1.00000
P12 P 0.06965 0.82311 0.11253 1.00000
Se1 Se 0.16057 0.38199 0.09059 1.00000
Se2 Se 0.28925 0.18772 0.24339 1.00000
Se3 Se 0.68002 0.06151 0.88868 1.00000
Se4 Se 0.29987 0.27402 0.77420 1.00000
Se5 Se 0.18477 0.78521 0.29787 1.00000
Se6 Se 0.70013 0.72598 0.22580 1.00000
Se7 Se 0.64390 0.15195 0.41429 1.00000
Se8 Se 0.33097 0.59490 0.44751 1.00000
Se9 Se 0.13332 0.65300 0.08483 1.00000
Se10 Se 0.37564 0.16398 0.59608 1.00000
Se11 Se 0.64843 0.48489 0.08435 1.00000
Se12 Se 0.12218 0.32170 0.41621 1.00000
Se13 Se 0.21412 0.69950 0.74197 1.00000
Se14 Se 0.35157 0.51511 0.91565 1.00000
Se15 Se 0.78588 0.30050 0.25803 1.00000
Se16 Se 0.86668 0.34700 0.91517 1.00000
Se17 Se 0.88437 0.00880 0.24976 1.00000
Se18 Se 0.84459 0.56510 0.37481 1.00000
Se19 Se 0.71075 0.81228 0.75661 1.00000
Se20 Se 0.66903 0.40510 0.55249 1.00000
Se21 Se 0.11563 0.99120 0.75024 1.00000
Se22 Se 0.35610 0.84805 0.58571 1.00000
Se23 Se 0.31998 0.93849 0.11132 1.00000
Se24 Se 0.39054 0.83634 0.91969 1.00000
Se25 Se 0.87782 0.67830 0.58379 1.00000
Se26 Se 0.83394 0.89321 0.04808 1.00000
Se27 Se 0.17095 0.03222 0.42414 1.00000
Se28 Se 0.37891 0.51210 0.25974 1.00000
Se29 Se 0.62109 0.48790 0.74026 1.00000
Se30 Se 0.83943 0.61801 0.90941 1.00000
Se31 Se 0.15541 0.43490 0.62519 1.00000
Se32 Se 0.82905 0.96778 0.57586 1.00000
Se33 Se 0.62436 0.83602 0.40392 1.00000
Se34 Se 0.60946 0.16366 0.08031 1.00000
Se35 Se 0.16606 0.10679 0.95192 1.00000
Se36 Se 0.81523 0.21479 0.70213 1.00000
