Sr(BiS2)2
Alexandria ALEXAlex-ID: agm005286623 · Space group: P6_3/m (#176)
Basic Information
Formula
Sr(BiS2)2
Alex-ID
agm005286623
Elements
3
Sites
84
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
2,273.66
ų
Cell a
25.3210
Å
Cell b
25.3210
Å
Cell c
4.0948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr(BiS2)2
Sr
12.00 · 14.3%
Bi
24.00 · 28.6%
S
48.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2533
eV/atom
Corrected total energy
-416.8097
eV
Raw total energy
-384.9637
eV
Electronic Structure
Indirect band gap
1.0695
eV
Direct band gap
1.0936
eV
DOS at Fermi level
-0.1007
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4_260_spg176
Decomposition
Sr(BiS2)2
Computed at
2023-04-19 23:50:03.623264
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: agm005286623).
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 agm005286623
data_agm005286623
_cell_length_a 25.32096
_cell_length_b 25.32096
_cell_length_c 4.09482
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 2273.66363
_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
Sr1 Sr 0.23651 0.68033 0.25000 1.00000
Sr2 Sr 0.44382 0.76349 0.25000 1.00000
Sr3 Sr 0.31967 0.55618 0.25000 1.00000
Sr4 Sr 0.76349 0.31967 0.75000 1.00000
Sr5 Sr 0.55618 0.23651 0.75000 1.00000
Sr6 Sr 0.68033 0.44382 0.75000 1.00000
Sr7 Sr 0.12300 0.76677 0.25000 1.00000
Sr8 Sr 0.64377 0.87700 0.25000 1.00000
Sr9 Sr 0.23323 0.35623 0.25000 1.00000
Sr10 Sr 0.87700 0.23323 0.75000 1.00000
Sr11 Sr 0.35623 0.12300 0.75000 1.00000
Sr12 Sr 0.76677 0.64377 0.75000 1.00000
Bi1 Bi 0.66810 0.72650 0.25000 1.00000
Bi2 Bi 0.05840 0.33190 0.25000 1.00000
Bi3 Bi 0.27350 0.94160 0.25000 1.00000
Bi4 Bi 0.33190 0.27350 0.75000 1.00000
Bi5 Bi 0.94160 0.66810 0.75000 1.00000
Bi6 Bi 0.72650 0.05840 0.75000 1.00000
Bi7 Bi 0.49690 0.35073 0.25000 1.00000
Bi8 Bi 0.85383 0.50310 0.25000 1.00000
Bi9 Bi 0.64927 0.14617 0.25000 1.00000
Bi10 Bi 0.50310 0.64927 0.75000 1.00000
Bi11 Bi 0.14617 0.49690 0.75000 1.00000
Bi12 Bi 0.35073 0.85383 0.75000 1.00000
Bi13 Bi 0.59092 0.53937 0.25000 1.00000
Bi14 Bi 0.94845 0.40908 0.25000 1.00000
Bi15 Bi 0.46063 0.05155 0.25000 1.00000
Bi16 Bi 0.40908 0.46063 0.75000 1.00000
Bi17 Bi 0.05155 0.59092 0.75000 1.00000
Bi18 Bi 0.53937 0.94845 0.75000 1.00000
Bi19 Bi 0.17584 0.15873 0.25000 1.00000
Bi20 Bi 0.98289 0.82416 0.25000 1.00000
Bi21 Bi 0.84127 0.01711 0.25000 1.00000
Bi22 Bi 0.82416 0.84127 0.75000 1.00000
Bi23 Bi 0.01711 0.17584 0.75000 1.00000
Bi24 Bi 0.15873 0.98289 0.75000 1.00000
S1 S 0.26896 0.81872 0.25000 1.00000
S2 S 0.54976 0.73104 0.25000 1.00000
S3 S 0.18128 0.45024 0.25000 1.00000
S4 S 0.73104 0.18128 0.75000 1.00000
S5 S 0.45024 0.26896 0.75000 1.00000
S6 S 0.81872 0.54976 0.75000 1.00000
S7 S 0.69531 0.54256 0.25000 1.00000
S8 S 0.84725 0.30469 0.25000 1.00000
S9 S 0.45744 0.15275 0.25000 1.00000
S10 S 0.30469 0.45744 0.75000 1.00000
S11 S 0.15275 0.69531 0.75000 1.00000
S12 S 0.54256 0.84725 0.75000 1.00000
S13 S 0.45141 0.90917 0.25000 1.00000
S14 S 0.45776 0.54859 0.25000 1.00000
S15 S 0.09083 0.54224 0.25000 1.00000
S16 S 0.54859 0.09083 0.75000 1.00000
S17 S 0.54224 0.45141 0.75000 1.00000
S18 S 0.90917 0.45776 0.75000 1.00000
S19 S 0.77840 0.73975 0.25000 1.00000
S20 S 0.96135 0.22160 0.25000 1.00000
S21 S 0.26025 0.03865 0.25000 1.00000
S22 S 0.22160 0.26025 0.75000 1.00000
S23 S 0.03865 0.77840 0.75000 1.00000
S24 S 0.73975 0.96135 0.75000 1.00000
S25 S 0.36750 0.36894 0.25000 1.00000
S26 S 0.00144 0.63250 0.25000 1.00000
S27 S 0.63106 0.99856 0.25000 1.00000
S28 S 0.63250 0.63106 0.75000 1.00000
S29 S 0.99856 0.36750 0.75000 1.00000
S30 S 0.36894 0.00144 0.75000 1.00000
S31 S 0.59557 0.34564 0.25000 1.00000
S32 S 0.75007 0.40443 0.25000 1.00000
S33 S 0.65436 0.24993 0.25000 1.00000
S34 S 0.40443 0.65436 0.75000 1.00000
S35 S 0.24993 0.59557 0.75000 1.00000
S36 S 0.34564 0.75007 0.75000 1.00000
S37 S 0.88468 0.69494 0.25000 1.00000
S38 S 0.81026 0.11532 0.25000 1.00000
S39 S 0.30506 0.18974 0.25000 1.00000
S40 S 0.11532 0.30506 0.75000 1.00000
S41 S 0.18974 0.88468 0.75000 1.00000
S42 S 0.69494 0.81026 0.75000 1.00000
S43 S 0.07901 0.94110 0.25000 1.00000
S44 S 0.86209 0.92099 0.25000 1.00000
S45 S 0.05890 0.13791 0.25000 1.00000
S46 S 0.92099 0.05890 0.75000 1.00000
S47 S 0.13791 0.07901 0.75000 1.00000
S48 S 0.94110 0.86209 0.75000 1.00000
