CsSc3(SeCl3)2
Alexandria ALEXAlex-ID: agm071529664 · Space group: P4_332 (#212)
Basic Information
Formula
CsSc3(SeCl3)2
Alex-ID
agm071529664
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,646.53
ų
Cell a
11.8084
Å
Cell b
11.8084
Å
Cell c
11.8084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsSc3(SeCl3)2
Cs
4.00 · 8.3%
Sc
12.00 · 25.0%
Se
8.00 · 16.7%
Cl
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0124
eV/atom
Formation energy
-2.2974
eV/atom
Corrected total energy
-247.6947
eV
Raw total energy
-247.6947
eV
Electronic Structure
Indirect band gap
2.7218
eV
Direct band gap
2.7307
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_650_spg212
Decomposition
Sc2Se3 Cs3Sc2Cl9 ScCl3
Computed at
2024-09-09 18:58:05.952800
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: agm071529664).
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 agm071529664
data_agm071529664
_cell_length_a 11.80838
_cell_length_b 11.80838
_cell_length_c 11.80838
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1646.53446
_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
Cs1 Cs 0.12500 0.12500 0.12500 1.00000
Cs2 Cs 0.37500 0.87500 0.62500 1.00000
Cs3 Cs 0.87500 0.62500 0.37500 1.00000
Cs4 Cs 0.62500 0.37500 0.87500 1.00000
Sc1 Sc 0.12500 0.56412 0.68588 1.00000
Sc2 Sc 0.37500 0.43588 0.18588 1.00000
Sc3 Sc 0.87500 0.06412 0.81412 1.00000
Sc4 Sc 0.62500 0.93588 0.31412 1.00000
Sc5 Sc 0.68588 0.12500 0.56412 1.00000
Sc6 Sc 0.18588 0.37500 0.43588 1.00000
Sc7 Sc 0.81412 0.87500 0.06412 1.00000
Sc8 Sc 0.31412 0.62500 0.93588 1.00000
Sc9 Sc 0.56412 0.68588 0.12500 1.00000
Sc10 Sc 0.43588 0.18588 0.37500 1.00000
Sc11 Sc 0.06412 0.81412 0.87500 1.00000
Sc12 Sc 0.93588 0.31412 0.62500 1.00000
Se1 Se 0.40585 0.40585 0.40585 1.00000
Se2 Se 0.09415 0.59415 0.90585 1.00000
Se3 Se 0.59415 0.90585 0.09415 1.00000
Se4 Se 0.90585 0.09415 0.59415 1.00000
Se5 Se 0.65585 0.15585 0.34415 1.00000
Se6 Se 0.84415 0.84415 0.84415 1.00000
Se7 Se 0.15585 0.34415 0.65585 1.00000
Se8 Se 0.34415 0.65585 0.15585 1.00000
Cl1 Cl 0.66475 0.09241 0.78084 1.00000
Cl2 Cl 0.83525 0.90759 0.28084 1.00000
Cl3 Cl 0.33525 0.59241 0.71916 1.00000
Cl4 Cl 0.16475 0.40759 0.21916 1.00000
Cl5 Cl 0.78084 0.66475 0.09241 1.00000
Cl6 Cl 0.28084 0.83525 0.90759 1.00000
Cl7 Cl 0.71916 0.33525 0.59241 1.00000
Cl8 Cl 0.21916 0.16475 0.40759 1.00000
Cl9 Cl 0.09241 0.78084 0.66475 1.00000
Cl10 Cl 0.90759 0.28084 0.83525 1.00000
Cl11 Cl 0.59241 0.71916 0.33525 1.00000
Cl12 Cl 0.40759 0.21916 0.16475 1.00000
Cl13 Cl 0.34241 0.41475 0.96916 1.00000
Cl14 Cl 0.15759 0.58525 0.46916 1.00000
Cl15 Cl 0.84241 0.08525 0.03084 1.00000
Cl16 Cl 0.65759 0.91475 0.53084 1.00000
Cl17 Cl 0.91475 0.53084 0.65759 1.00000
Cl18 Cl 0.08525 0.03084 0.84241 1.00000
Cl19 Cl 0.58525 0.46916 0.15759 1.00000
Cl20 Cl 0.41475 0.96916 0.34241 1.00000
Cl21 Cl 0.03084 0.84241 0.08525 1.00000
Cl22 Cl 0.53084 0.65759 0.91475 1.00000
Cl23 Cl 0.96916 0.34241 0.41475 1.00000
Cl24 Cl 0.46916 0.15759 0.58525 1.00000
