BaCdS2
Alexandria ALEXAlex-ID: agm071246695 · Space group: P4_332 (#212)
Basic Information
Formula
BaCdS2
Alex-ID
agm071246695
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,840.68
ų
Cell a
12.2554
Å
Cell b
12.2554
Å
Cell c
12.2554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaCdS2
Ba
12.00 · 25.0%
Cd
12.00 · 25.0%
S
24.00 · 50.0%
Energy & Stability
Energy above hull
0.2581
eV/atom
Formation energy
-1.4382
eV/atom
Corrected total energy
-202.2478
eV
Raw total energy
-186.3247
eV
Electronic Structure
Indirect band gap
1.5843
eV
Direct band gap
1.5843
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_11068_spg212
Decomposition
Ba2CdS3 CdS
Computed at
2024-08-07 08:21:11.194945
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: agm071246695).
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 agm071246695
data_agm071246695
_cell_length_a 12.25536
_cell_length_b 12.25536
_cell_length_c 12.25536
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1840.68166
_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 0.62500 0.80379 0.44621 1.00000
Ba2 Ba 0.87500 0.19621 0.94621 1.00000
Ba3 Ba 0.37500 0.30379 0.05379 1.00000
Ba4 Ba 0.12500 0.69621 0.55379 1.00000
Ba5 Ba 0.44621 0.62500 0.80379 1.00000
Ba6 Ba 0.94621 0.87500 0.19621 1.00000
Ba7 Ba 0.05379 0.37500 0.30379 1.00000
Ba8 Ba 0.55379 0.12500 0.69621 1.00000
Ba9 Ba 0.80379 0.44621 0.62500 1.00000
Ba10 Ba 0.19621 0.94621 0.87500 1.00000
Ba11 Ba 0.30379 0.05379 0.37500 1.00000
Ba12 Ba 0.69621 0.55379 0.12500 1.00000
Cd1 Cd 0.62500 0.12817 0.12183 1.00000
Cd2 Cd 0.87500 0.87183 0.62183 1.00000
Cd3 Cd 0.37500 0.62817 0.37817 1.00000
Cd4 Cd 0.12500 0.37183 0.87817 1.00000
Cd5 Cd 0.12183 0.62500 0.12817 1.00000
Cd6 Cd 0.62183 0.87500 0.87183 1.00000
Cd7 Cd 0.37817 0.37500 0.62817 1.00000
Cd8 Cd 0.87817 0.12500 0.37183 1.00000
Cd9 Cd 0.12817 0.12183 0.62500 1.00000
Cd10 Cd 0.87183 0.62183 0.87500 1.00000
Cd11 Cd 0.62817 0.37817 0.37500 1.00000
Cd12 Cd 0.37183 0.87817 0.12500 1.00000
S1 S 0.40511 0.83189 0.33127 1.00000
S2 S 0.09489 0.16811 0.83127 1.00000
S3 S 0.59489 0.33189 0.16873 1.00000
S4 S 0.90511 0.66811 0.66873 1.00000
S5 S 0.33127 0.40511 0.83189 1.00000
S6 S 0.83127 0.09489 0.16811 1.00000
S7 S 0.16873 0.59489 0.33189 1.00000
S8 S 0.66873 0.90511 0.66811 1.00000
S9 S 0.83189 0.33127 0.40511 1.00000
S10 S 0.16811 0.83127 0.09489 1.00000
S11 S 0.33189 0.16873 0.59489 1.00000
S12 S 0.66811 0.66873 0.90511 1.00000
S13 S 0.08189 0.15511 0.41873 1.00000
S14 S 0.41811 0.84489 0.91873 1.00000
S15 S 0.58189 0.34489 0.58127 1.00000
S16 S 0.91811 0.65511 0.08127 1.00000
S17 S 0.65511 0.08127 0.91811 1.00000
S18 S 0.34489 0.58127 0.58189 1.00000
S19 S 0.84489 0.91873 0.41811 1.00000
S20 S 0.15511 0.41873 0.08189 1.00000
S21 S 0.58127 0.58189 0.34489 1.00000
S22 S 0.08127 0.91811 0.65511 1.00000
S23 S 0.41873 0.08189 0.15511 1.00000
S24 S 0.91873 0.41811 0.84489 1.00000
