Ba(SbSe2)2
Alexandria ALEXAlex-ID: agm005227018 · Space group: P2_1/c (#14)
Basic Information
Formula
Ba(SbSe2)2
Alex-ID
agm005227018
Elements
3
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,735.15
ų
Cell a
21.3022
Å
Cell b
8.7756
Å
Cell c
12.6673
Å
α angle
47.12
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba(SbSe2)2
Ba
8.00 · 14.3%
Sb
16.00 · 28.6%
Se
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.7993
eV/atom
Corrected total energy
-237.8000
eV
Raw total energy
-237.8000
eV
Electronic Structure
Indirect band gap
1.0934
eV
Direct band gap
1.2415
eV
DOS at Fermi level
-0.0305
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4_324_spg14
Decomposition
Ba(SbSe2)2
Computed at
2023-01-01 22:41:51.353680
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: agm005227018).
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 agm005227018
data_agm005227018
_cell_length_a 21.30224
_cell_length_b 8.77564
_cell_length_c 12.66725
_cell_angle_alpha 47.11676
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1735.15304
_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
Ba1 Ba 0.20459 0.15595 0.89834 1.00000
Ba2 Ba 0.70459 0.84405 0.60166 1.00000
Ba3 Ba 0.79541 0.84405 0.10166 1.00000
Ba4 Ba 0.29541 0.15595 0.39834 1.00000
Ba5 Ba 0.80552 0.34488 0.60054 1.00000
Ba6 Ba 0.30552 0.65512 0.89946 1.00000
Ba7 Ba 0.19448 0.65512 0.39946 1.00000
Ba8 Ba 0.69448 0.34488 0.10054 1.00000
Sb1 Sb 0.03394 0.89507 0.90953 1.00000
Sb2 Sb 0.53394 0.10493 0.59047 1.00000
Sb3 Sb 0.96606 0.10493 0.09047 1.00000
Sb4 Sb 0.46606 0.89507 0.40953 1.00000
Sb5 Sb 0.00528 0.48664 0.35480 1.00000
Sb6 Sb 0.50528 0.51336 0.14520 1.00000
Sb7 Sb 0.99472 0.51336 0.64520 1.00000
Sb8 Sb 0.49472 0.48664 0.85480 1.00000
Sb9 Sb 0.38771 0.87045 0.11952 1.00000
Sb10 Sb 0.88771 0.12955 0.38048 1.00000
Sb11 Sb 0.61229 0.12955 0.88048 1.00000
Sb12 Sb 0.11229 0.87045 0.61952 1.00000
Sb13 Sb 0.37870 0.33683 0.64719 1.00000
Sb14 Sb 0.87870 0.66317 0.85281 1.00000
Sb15 Sb 0.62130 0.66317 0.35281 1.00000
Sb16 Sb 0.12130 0.33683 0.14719 1.00000
Se1 Se 0.14569 0.30361 0.36621 1.00000
Se2 Se 0.64569 0.69639 0.13379 1.00000
Se3 Se 0.85431 0.69639 0.63379 1.00000
Se4 Se 0.35431 0.30361 0.86621 1.00000
Se5 Se 0.07517 0.89425 0.10680 1.00000
Se6 Se 0.57517 0.10575 0.39320 1.00000
Se7 Se 0.92483 0.10575 0.89320 1.00000
Se8 Se 0.42483 0.89425 0.60680 1.00000
Se9 Se 0.65293 0.26713 0.57194 1.00000
Se10 Se 0.15293 0.73287 0.92806 1.00000
Se11 Se 0.34707 0.73287 0.42806 1.00000
Se12 Se 0.84707 0.26713 0.07194 1.00000
Se13 Se 0.46673 0.51924 0.33727 1.00000
Se14 Se 0.96673 0.48076 0.16273 1.00000
Se15 Se 0.53327 0.48076 0.66273 1.00000
Se16 Se 0.03327 0.51924 0.83727 1.00000
Se17 Se 0.08666 0.26947 0.67944 1.00000
Se18 Se 0.58666 0.73053 0.82056 1.00000
Se19 Se 0.91334 0.73053 0.32056 1.00000
Se20 Se 0.41334 0.26947 0.17944 1.00000
Se21 Se 0.93767 0.13965 0.57024 1.00000
Se22 Se 0.43767 0.86035 0.92976 1.00000
Se23 Se 0.06233 0.86035 0.42976 1.00000
Se24 Se 0.56233 0.13965 0.07024 1.00000
Se25 Se 0.72816 0.81616 0.35239 1.00000
Se26 Se 0.22816 0.18384 0.14761 1.00000
Se27 Se 0.27184 0.18384 0.64761 1.00000
Se28 Se 0.77184 0.81616 0.85239 1.00000
Se29 Se 0.21848 0.69608 0.64835 1.00000
Se30 Se 0.71848 0.30392 0.85165 1.00000
Se31 Se 0.78152 0.30392 0.35165 1.00000
Se32 Se 0.28152 0.69608 0.14835 1.00000
