Bi2(S2O7)3
Alexandria ALEXAlex-ID: agm008084166 · Space group: P-1 (#2)
Basic Information
Formula
Bi2(S2O7)3
Alex-ID
agm008084166
Elements
3
Sites
58
Space group
P-1 (#2)
Crystal system
triclinic
Volume
853.88
ų
Cell a
6.7289
Å
Cell b
10.0465
Å
Cell c
13.0867
Å
α angle
84.13
°
β angle
81.72
°
γ angle
77.98
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Bi2(S2O7)3
Bi
4.00 · 6.9%
S
12.00 · 20.7%
O
42.00 · 72.4%
Energy & Stability
Energy above hull
0.0020
eV/atom
Formation energy
-1.9077
eV/atom
Corrected total energy
-383.9472
eV
Raw total energy
-346.4895
eV
Electronic Structure
Indirect band gap
4.1648
eV
Direct band gap
4.1815
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B6C21_2_spg2
Decomposition
Bi2(S2O7)3
Computed at
2025-02-17 21:50:18.267225
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: agm008084166).
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 agm008084166
data_agm008084166
_cell_length_a 6.72888
_cell_length_b 10.04651
_cell_length_c 13.08674
_cell_angle_alpha 84.13431
_cell_angle_beta 81.71879
_cell_angle_gamma 77.97986
_cell_volume 853.88131
_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 0.73539 0.58771 0.21787 1.00000
Bi2 Bi 0.26461 0.41229 0.78213 1.00000
Bi3 Bi 0.28912 0.09688 0.21684 1.00000
Bi4 Bi 0.71088 0.90312 0.78316 1.00000
S1 S 0.24302 0.45628 0.28177 1.00000
S2 S 0.75698 0.54372 0.71823 1.00000
S3 S 0.96301 0.30927 0.40386 1.00000
S4 S 0.03699 0.69073 0.59614 1.00000
S5 S 0.53889 0.82253 0.40749 1.00000
S6 S 0.46111 0.17747 0.59251 1.00000
S7 S 0.80589 0.93740 0.25188 1.00000
S8 S 0.19411 0.06260 0.74812 1.00000
S9 S 0.59737 0.19667 0.95729 1.00000
S10 S 0.40263 0.80333 0.04271 1.00000
S11 S 0.92319 0.30121 0.04132 1.00000
S12 S 0.07681 0.69879 0.95868 1.00000
O1 O 0.08626 0.56834 0.24337 1.00000
O2 O 0.91374 0.43166 0.75663 1.00000
O3 O 0.42211 0.50277 0.30178 1.00000
O4 O 0.57789 0.49723 0.69822 1.00000
O5 O 0.28708 0.33941 0.21810 1.00000
O6 O 0.71292 0.66059 0.78190 1.00000
O7 O 0.14707 0.40409 0.39579 1.00000
O8 O 0.85293 0.59591 0.60421 1.00000
O9 O 0.88223 0.31128 0.51046 1.00000
O10 O 0.11777 0.68872 0.48954 1.00000
O11 O 0.07506 0.17454 0.37137 1.00000
O12 O 0.92494 0.82546 0.62863 1.00000
O13 O 0.82774 0.37893 0.32772 1.00000
O14 O 0.17226 0.62107 0.67228 1.00000
O15 O 0.61641 0.68075 0.37645 1.00000
O16 O 0.38359 0.31925 0.62355 1.00000
O17 O 0.97701 0.79785 0.88269 1.00000
O18 O 0.02299 0.20215 0.11731 1.00000
O19 O 0.24954 0.60176 0.91207 1.00000
O20 O 0.75046 0.39824 0.08793 1.00000
O21 O 0.93724 0.64201 0.03720 1.00000
O22 O 0.06276 0.35799 0.96280 1.00000
O23 O 0.16932 0.80377 0.02311 1.00000
O24 O 0.83068 0.19623 0.97689 1.00000
O25 O 0.53237 0.79383 0.94452 1.00000
O26 O 0.46763 0.20617 0.05548 1.00000
O27 O 0.45601 0.68620 0.11707 1.00000
O28 O 0.54399 0.31380 0.88293 1.00000
O29 O 0.37355 0.93497 0.08639 1.00000
O30 O 0.62645 0.06503 0.91361 1.00000
O31 O 0.98500 0.04503 0.75298 1.00000
O32 O 0.01500 0.95497 0.24702 1.00000
O33 O 0.21662 0.17608 0.80555 1.00000
O34 O 0.78338 0.82392 0.19445 1.00000
O35 O 0.33946 0.93648 0.77343 1.00000
O36 O 0.66054 0.06352 0.22657 1.00000
O37 O 0.25383 0.10468 0.62632 1.00000
O38 O 0.74617 0.89532 0.37368 1.00000
O39 O 0.50068 0.16788 0.48349 1.00000
O40 O 0.49932 0.83212 0.51651 1.00000
O41 O 0.61499 0.10115 0.65651 1.00000
O42 O 0.38501 0.89885 0.34349 1.00000
