TbErAs2(SCl)4
Alexandria ALEXAlex-ID: agm010344515 · Space group: P2_1/c (#14)
Basic Information
Formula
TbErAs2(SCl)4
Alex-ID
agm010344515
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,493.87
ų
Cell a
7.7418
Å
Cell b
8.9070
Å
Cell c
21.8611
Å
α angle
89.97
°
β angle
97.70
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TbErAs2(SCl)4
Tb
4.00 · 8.3%
Er
4.00 · 8.3%
As
8.00 · 16.7%
S
16.00 · 33.3%
Cl
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0367
eV/atom
Formation energy
-1.7472
eV/atom
Corrected total energy
-243.9449
eV
Raw total energy
-233.3295
eV
Electronic Structure
Indirect band gap
2.3986
eV
Direct band gap
2.4502
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E4_25_spg14
Decomposition
TbSCl ErCl3 As2S3
Computed at
2025-02-18 22:22:59
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: agm010344515).
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 agm010344515
data_agm010344515
_cell_length_a 7.74183
_cell_length_b 8.90700
_cell_length_c 21.86109
_cell_angle_alpha 89.97344
_cell_angle_beta 97.70101
_cell_angle_gamma 90.00057
_cell_volume 1493.86665
_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
Tb1 Tb 0.87112 0.60054 0.74483 1.00000
Tb2 Tb 0.12392 0.10043 0.75511 1.00000
Tb3 Tb 0.12888 0.39946 0.25517 1.00000
Tb4 Tb 0.87608 0.89957 0.24489 1.00000
Er1 Er 0.36895 0.60115 0.75545 1.00000
Er2 Er 0.62612 0.10116 0.74463 1.00000
Er3 Er 0.63105 0.39885 0.24455 1.00000
Er4 Er 0.37388 0.89884 0.25537 1.00000
As1 As 0.58120 0.41857 0.59272 1.00000
As2 As 0.41476 0.91824 0.90738 1.00000
As3 As 0.41880 0.58143 0.40728 1.00000
As4 As 0.58524 0.08176 0.09262 1.00000
As5 As 0.41381 0.27764 0.90732 1.00000
As6 As 0.58187 0.77803 0.59273 1.00000
As7 As 0.58619 0.72236 0.09268 1.00000
As8 As 0.41813 0.22197 0.40727 1.00000
S1 S 0.40466 0.29330 0.80298 1.00000
S2 S 0.59019 0.79343 0.69704 1.00000
S3 S 0.59534 0.70670 0.19702 1.00000
S4 S 0.40981 0.20657 0.30296 1.00000
S5 S 0.19766 0.09775 0.90610 1.00000
S6 S 0.79828 0.59824 0.59429 1.00000
S7 S 0.80234 0.90225 0.09390 1.00000
S8 S 0.20172 0.40176 0.40571 1.00000
S9 S 0.62509 0.09855 0.93204 1.00000
S10 S 0.37102 0.59884 0.56764 1.00000
S11 S 0.37491 0.90145 0.06796 1.00000
S12 S 0.62898 0.40116 0.43236 1.00000
S13 S 0.59031 0.40873 0.69777 1.00000
S14 S 0.40469 0.90861 0.80228 1.00000
S15 S 0.40969 0.59127 0.30223 1.00000
S16 S 0.59531 0.09139 0.19772 1.00000
Cl1 Cl 0.14724 0.60114 0.83872 1.00000
Cl2 Cl 0.84767 0.10136 0.66127 1.00000
Cl3 Cl 0.85276 0.39886 0.16128 1.00000
Cl4 Cl 0.15233 0.89864 0.33873 1.00000
Cl5 Cl 0.88651 0.91907 0.80429 1.00000
Cl6 Cl 0.10877 0.41927 0.69570 1.00000
Cl7 Cl 0.11349 0.08093 0.19571 1.00000
Cl8 Cl 0.89123 0.58073 0.30430 1.00000
Cl9 Cl 0.66265 0.60113 0.83617 1.00000
Cl10 Cl 0.33254 0.10139 0.66384 1.00000
Cl11 Cl 0.33735 0.39887 0.16383 1.00000
Cl12 Cl 0.66746 0.89861 0.33616 1.00000
Cl13 Cl 0.10789 0.78159 0.69497 1.00000
Cl14 Cl 0.88745 0.28132 0.80504 1.00000
Cl15 Cl 0.89211 0.21841 0.30503 1.00000
Cl16 Cl 0.11255 0.71868 0.19496 1.00000
