Sr4LaSi3BiSe13
Alexandria ALEXAlex-ID: agm010541286 · Space group: P2_1/c (#14)
Basic Information
Formula
Sr4LaSi3BiSe13
Alex-ID
agm010541286
Elements
5
Sites
88
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,503.35
ų
Cell a
12.8509
Å
Cell b
12.4145
Å
Cell c
16.1730
Å
α angle
90.00
°
β angle
104.02
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr4LaSi3BiSe13
Sr
16.00 · 18.2%
La
4.00 · 4.5%
Si
12.00 · 13.6%
Bi
4.00 · 4.5%
Se
52.00 · 59.1%
Energy & Stability
Energy above hull
0.0053
eV/atom
Formation energy
-1.2201
eV/atom
Corrected total energy
-416.2240
eV
Raw total energy
-416.2240
eV
Electronic Structure
Indirect band gap
1.3647
eV
Direct band gap
1.5728
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D4E13_1_spg14
Decomposition
Sr2SiSe4 SiSe2 SrLa2(SiSe4)2 Bi2Se3
Computed at
2025-03-07 18:01:53
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: agm010541286).
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 agm010541286
data_agm010541286
_cell_length_a 12.85093
_cell_length_b 12.41452
_cell_length_c 16.17303
_cell_angle_alpha 90.00000
_cell_angle_beta 104.02052
_cell_angle_gamma 90.00000
_cell_volume 2503.34795
_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 0.35027 0.31190 0.64016 1.00000
Sr2 Sr 0.04369 0.67838 0.94701 1.00000
Sr3 Sr 0.54369 0.82162 0.94701 1.00000
Sr4 Sr 0.27140 0.33221 0.25193 1.00000
Sr5 Sr 0.45631 0.17838 0.05299 1.00000
Sr6 Sr 0.14973 0.81190 0.35984 1.00000
Sr7 Sr 0.77140 0.16779 0.25193 1.00000
Sr8 Sr 0.85355 0.83782 0.14936 1.00000
Sr9 Sr 0.35355 0.66218 0.14936 1.00000
Sr10 Sr 0.64645 0.33782 0.85064 1.00000
Sr11 Sr 0.95631 0.32162 0.05299 1.00000
Sr12 Sr 0.85027 0.18810 0.64016 1.00000
Sr13 Sr 0.64973 0.68810 0.35984 1.00000
Sr14 Sr 0.72860 0.66779 0.74807 1.00000
Sr15 Sr 0.22860 0.83221 0.74807 1.00000
Sr16 Sr 0.14645 0.16218 0.85064 1.00000
La1 La 0.04579 0.52096 0.64044 1.00000
La2 La 0.54579 0.97904 0.64044 1.00000
La3 La 0.95421 0.47904 0.35956 1.00000
La4 La 0.45421 0.02096 0.35956 1.00000
Si1 Si 0.57462 0.37955 0.33108 1.00000
Si2 Si 0.56446 0.23367 0.51967 1.00000
Si3 Si 0.07498 0.59058 0.18138 1.00000
Si4 Si 0.92538 0.87955 0.66892 1.00000
Si5 Si 0.93554 0.73367 0.48033 1.00000
Si6 Si 0.42502 0.09058 0.81862 1.00000
Si7 Si 0.92502 0.40942 0.81862 1.00000
Si8 Si 0.57498 0.90942 0.18138 1.00000
Si9 Si 0.06446 0.26633 0.51967 1.00000
Si10 Si 0.43554 0.76633 0.48033 1.00000
Si11 Si 0.42538 0.62045 0.66892 1.00000
Si12 Si 0.07462 0.12045 0.33108 1.00000
Bi1 Bi 0.85932 0.98279 0.91369 1.00000
Bi2 Bi 0.35932 0.51721 0.91369 1.00000
Bi3 Bi 0.64068 0.48279 0.08631 1.00000
Bi4 Bi 0.14068 0.01721 0.08631 1.00000
Se1 Se 0.44988 0.50992 0.31586 1.00000
Se2 Se 0.15292 0.49475 0.09164 1.00000
Se3 Se 0.66490 0.94124 0.31793 1.00000
Se4 Se 0.93134 0.06459 0.08451 1.00000
Se5 Se 0.35180 0.62012 0.52161 1.00000
Se6 Se 0.33510 0.05876 0.68207 1.00000
Se7 Se 0.51650 0.21935 0.26202 1.00000
Se8 Se 0.39979 0.77930 0.33343 1.00000
Se9 Se 0.60030 0.04014 0.83789 1.00000
Se10 Se 0.56866 0.56459 0.91549 1.00000
Se11 Se 0.85180 0.87988 0.52161 1.00000
Se12 Se 0.83510 0.44124 0.68207 1.00000
Se13 Se 0.79945 0.78154 0.95042 1.00000
Se14 Se 0.89979 0.72070 0.33343 1.00000
Se15 Se 0.78413 0.93373 0.72414 1.00000
Se16 Se 0.70055 0.28154 0.04958 1.00000
Se17 Se 0.71587 0.43373 0.27586 1.00000
Se18 Se 0.01650 0.28065 0.26202 1.00000
Se19 Se 0.84708 0.50525 0.90836 1.00000
Se20 Se 0.94988 0.99008 0.31586 1.00000
Se21 Se 0.29945 0.71846 0.95042 1.00000
Se22 Se 0.05012 0.00992 0.68414 1.00000
Se23 Se 0.64820 0.37988 0.47839 1.00000
Se24 Se 0.90432 0.22986 0.84987 1.00000
Se25 Se 0.98350 0.71935 0.73798 1.00000
Se26 Se 0.20055 0.21846 0.04958 1.00000
Se27 Se 0.60021 0.22070 0.66657 1.00000
Se28 Se 0.14989 0.42303 0.49925 1.00000
Se29 Se 0.34708 0.99475 0.90836 1.00000
Se30 Se 0.64989 0.07697 0.49925 1.00000
Se31 Se 0.40432 0.27014 0.84987 1.00000
Se32 Se 0.16490 0.55876 0.31793 1.00000
Se33 Se 0.89970 0.54014 0.16211 1.00000
Se34 Se 0.43134 0.43541 0.08451 1.00000
Se35 Se 0.38763 0.22423 0.45880 1.00000
Se36 Se 0.48350 0.78065 0.73798 1.00000
Se37 Se 0.88763 0.27577 0.45880 1.00000
Se38 Se 0.39970 0.95986 0.16211 1.00000
Se39 Se 0.85011 0.57697 0.50075 1.00000
Se40 Se 0.10021 0.27930 0.66657 1.00000
Se41 Se 0.65292 0.00525 0.09164 1.00000
Se42 Se 0.11237 0.72423 0.54120 1.00000
Se43 Se 0.35011 0.92303 0.50075 1.00000
Se44 Se 0.06866 0.93541 0.91549 1.00000
Se45 Se 0.21587 0.06627 0.27586 1.00000
Se46 Se 0.55012 0.49008 0.68414 1.00000
Se47 Se 0.10030 0.45986 0.83789 1.00000
Se48 Se 0.61237 0.77577 0.54120 1.00000
Se49 Se 0.09568 0.77014 0.15013 1.00000
Se50 Se 0.28413 0.56627 0.72414 1.00000
Se51 Se 0.59568 0.72986 0.15013 1.00000
Se52 Se 0.14820 0.12012 0.47839 1.00000
