LaCd3(SCl3)2
Alexandria ALEXAlex-ID: agm071553659 · Space group: P4_332 (#212)
Basic Information
Formula
LaCd3(SCl3)2
Alex-ID
agm071553659
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,853.25
ų
Cell a
12.2832
Å
Cell b
12.2832
Å
Cell c
12.2832
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LaCd3(SCl3)2
La
4.00 · 8.3%
Cd
12.00 · 25.0%
S
8.00 · 16.7%
Cl
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1757
eV/atom
Formation energy
-1.5958
eV/atom
Corrected total energy
-170.5035
eV
Raw total energy
-165.1959
eV
Electronic Structure
Indirect band gap
0.0076
eV
Direct band gap
0.0076
eV
DOS at Fermi level
16.8981
Total magnetisation
4.1953
μB
Additional Information
Prototype ID
AB2C3D6_632_spg212
Decomposition
LaCl3 CdCl2 CdS18 CdS
Computed at
2024-09-10 15:21:20.984997
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: agm071553659).
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 agm071553659
data_agm071553659
_cell_length_a 12.28320
_cell_length_b 12.28320
_cell_length_c 12.28320
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1853.25070
_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
La1 La 0.62500 0.62500 0.62500 1.00000
La2 La 0.87500 0.37500 0.12500 1.00000
La3 La 0.37500 0.12500 0.87500 1.00000
La4 La 0.12500 0.87500 0.37500 1.00000
Cd1 Cd 0.62500 0.08463 0.16537 1.00000
Cd2 Cd 0.87500 0.91537 0.66537 1.00000
Cd3 Cd 0.37500 0.58463 0.33463 1.00000
Cd4 Cd 0.12500 0.41537 0.83463 1.00000
Cd5 Cd 0.16537 0.62500 0.08463 1.00000
Cd6 Cd 0.66537 0.87500 0.91537 1.00000
Cd7 Cd 0.33463 0.37500 0.58463 1.00000
Cd8 Cd 0.83463 0.12500 0.41537 1.00000
Cd9 Cd 0.08463 0.16537 0.62500 1.00000
Cd10 Cd 0.91537 0.66537 0.87500 1.00000
Cd11 Cd 0.58463 0.33463 0.37500 1.00000
Cd12 Cd 0.41537 0.83463 0.12500 1.00000
S1 S 0.38909 0.38909 0.38909 1.00000
S2 S 0.11091 0.61091 0.88909 1.00000
S3 S 0.61091 0.88909 0.11091 1.00000
S4 S 0.88909 0.11091 0.61091 1.00000
S5 S 0.63909 0.13909 0.36091 1.00000
S6 S 0.86091 0.86091 0.86091 1.00000
S7 S 0.13909 0.36091 0.63909 1.00000
S8 S 0.36091 0.63909 0.13909 1.00000
Cl1 Cl 0.54204 0.67650 0.41764 1.00000
Cl2 Cl 0.95796 0.32350 0.91764 1.00000
Cl3 Cl 0.45796 0.17650 0.08236 1.00000
Cl4 Cl 0.04204 0.82350 0.58236 1.00000
Cl5 Cl 0.41764 0.54204 0.67650 1.00000
Cl6 Cl 0.91764 0.95796 0.32350 1.00000
Cl7 Cl 0.08236 0.45796 0.17650 1.00000
Cl8 Cl 0.58236 0.04204 0.82350 1.00000
Cl9 Cl 0.67650 0.41764 0.54204 1.00000
Cl10 Cl 0.32350 0.91764 0.95796 1.00000
Cl11 Cl 0.17650 0.08236 0.45796 1.00000
Cl12 Cl 0.82350 0.58236 0.04204 1.00000
Cl13 Cl 0.92650 0.29204 0.33236 1.00000
Cl14 Cl 0.57350 0.70796 0.83236 1.00000
Cl15 Cl 0.42650 0.20796 0.66764 1.00000
Cl16 Cl 0.07350 0.79204 0.16764 1.00000
Cl17 Cl 0.79204 0.16764 0.07350 1.00000
Cl18 Cl 0.20796 0.66764 0.42650 1.00000
Cl19 Cl 0.70796 0.83236 0.57350 1.00000
Cl20 Cl 0.29204 0.33236 0.92650 1.00000
Cl21 Cl 0.66764 0.42650 0.20796 1.00000
Cl22 Cl 0.16764 0.07350 0.79204 1.00000
Cl23 Cl 0.33236 0.92650 0.29204 1.00000
Cl24 Cl 0.83236 0.57350 0.70796 1.00000
