LaTbSb2(SCl)4
Alexandria ALEXAlex-ID: agm010348031 · Space group: P2_1/c (#14)
Basic Information
Formula
LaTbSb2(SCl)4
Alex-ID
agm010348031
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,438.29
ų
Cell a
8.1565
Å
Cell b
8.9427
Å
Cell c
20.0743
Å
α angle
90.00
°
β angle
100.80
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LaTbSb2(SCl)4
La
4.00 · 8.3%
Tb
4.00 · 8.3%
Sb
8.00 · 16.7%
S
16.00 · 33.3%
Cl
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0273
eV/atom
Formation energy
-1.8474
eV/atom
Corrected total energy
-245.9945
eV
Raw total energy
-235.3791
eV
Electronic Structure
Indirect band gap
2.1118
eV
Direct band gap
2.1118
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E4_0_spg14
Decomposition
LaCl3 TbSCl Sb2S3
Computed at
2024-12-08 01:05:46
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: agm010348031).
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 agm010348031
data_agm010348031
_cell_length_a 8.15654
_cell_length_b 8.94266
_cell_length_c 20.07431
_cell_angle_alpha 90.00000
_cell_angle_beta 100.80463
_cell_angle_gamma 90.00000
_cell_volume 1438.28555
_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 0.12514 0.64909 0.24446 1.00000
La2 La 0.87486 0.14909 0.25554 1.00000
La3 La 0.87486 0.35091 0.75554 1.00000
La4 La 0.12514 0.85091 0.74446 1.00000
Tb1 Tb 0.63040 0.65094 0.25531 1.00000
Tb2 Tb 0.36960 0.15094 0.24469 1.00000
Tb3 Tb 0.36960 0.34906 0.74469 1.00000
Tb4 Tb 0.63040 0.84906 0.75531 1.00000
Sb1 Sb 0.27634 0.45466 0.06752 1.00000
Sb2 Sb 0.72366 0.95466 0.43248 1.00000
Sb3 Sb 0.72366 0.54534 0.93248 1.00000
Sb4 Sb 0.27634 0.04534 0.56752 1.00000
Sb5 Sb 0.73749 0.34511 0.43161 1.00000
Sb6 Sb 0.26251 0.84511 0.06839 1.00000
Sb7 Sb 0.26251 0.65489 0.56839 1.00000
Sb8 Sb 0.73749 0.15489 0.93161 1.00000
S1 S 0.63540 0.34583 0.30889 1.00000
S2 S 0.36460 0.84583 0.19111 1.00000
S3 S 0.36460 0.65417 0.69111 1.00000
S4 S 0.63540 0.15417 0.80889 1.00000
S5 S 0.94801 0.14553 0.42467 1.00000
S6 S 0.05199 0.64553 0.07533 1.00000
S7 S 0.05199 0.85447 0.57533 1.00000
S8 S 0.94801 0.35447 0.92467 1.00000
S9 S 0.54025 0.15675 0.46069 1.00000
S10 S 0.45975 0.65675 0.03931 1.00000
S11 S 0.45975 0.84325 0.53931 1.00000
S12 S 0.54025 0.34325 0.96069 1.00000
S13 S 0.36847 0.45624 0.19173 1.00000
S14 S 0.63153 0.95624 0.30827 1.00000
S15 S 0.63153 0.54376 0.80827 1.00000
S16 S 0.36847 0.04376 0.69173 1.00000
Cl1 Cl 0.91778 0.65160 0.35048 1.00000
Cl2 Cl 0.08222 0.15160 0.14952 1.00000
Cl3 Cl 0.08222 0.34840 0.64952 1.00000
Cl4 Cl 0.91778 0.84840 0.85048 1.00000
Cl5 Cl 0.16597 0.96634 0.31016 1.00000
Cl6 Cl 0.83403 0.46634 0.18984 1.00000
Cl7 Cl 0.83403 0.03366 0.68984 1.00000
Cl8 Cl 0.16597 0.53366 0.81016 1.00000
Cl9 Cl 0.42256 0.64968 0.34768 1.00000
Cl10 Cl 0.57744 0.14968 0.15232 1.00000
Cl11 Cl 0.57744 0.35032 0.65232 1.00000
Cl12 Cl 0.42256 0.85032 0.84768 1.00000
Cl13 Cl 0.83451 0.83411 0.18951 1.00000
Cl14 Cl 0.16549 0.33411 0.31049 1.00000
Cl15 Cl 0.16549 0.16589 0.81049 1.00000
Cl16 Cl 0.83451 0.66589 0.68951 1.00000
