YThAs2(SCl)4
Alexandria ALEXAlex-ID: agm010265136 · Space group: P2_1/c (#14)
Basic Information
Formula
YThAs2(SCl)4
Alex-ID
agm010265136
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,440.09
ų
Cell a
9.2885
Å
Cell b
8.0280
Å
Cell c
19.7601
Å
α angle
77.78
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
YThAs2(SCl)4
Y
4.00 · 8.3%
Th
4.00 · 8.3%
As
8.00 · 16.7%
S
16.00 · 33.3%
Cl
16.00 · 33.3%
Energy & Stability
Energy above hull
0.1088
eV/atom
Formation energy
-1.7259
eV/atom
Corrected total energy
-261.6802
eV
Raw total energy
-251.0648
eV
Electronic Structure
Indirect band gap
0.6408
eV
Direct band gap
0.6408
eV
DOS at Fermi level
-1.0850
Total magnetisation
4.0011
μB
Additional Information
Prototype ID
ABC2D4E4_0_spg14
Decomposition
As2S3 ThCl4 AsS ThS2 YCl3
Computed at
2024-07-20 02:05:34.565395
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: agm010265136).
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 agm010265136
data_agm010265136
_cell_length_a 9.28853
_cell_length_b 8.02798
_cell_length_c 19.76014
_cell_angle_alpha 77.77942
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1440.08809
_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
Y1 Y 0.35486 0.38144 0.23720 1.00000
Y2 Y 0.85486 0.61856 0.26280 1.00000
Y3 Y 0.64514 0.61856 0.76280 1.00000
Y4 Y 0.14514 0.38144 0.73720 1.00000
Th1 Th 0.36125 0.88490 0.22651 1.00000
Th2 Th 0.86125 0.11510 0.27349 1.00000
Th3 Th 0.63875 0.11510 0.77349 1.00000
Th4 Th 0.13875 0.88490 0.72651 1.00000
As1 As 0.55987 0.65494 0.07431 1.00000
As2 As 0.05987 0.34506 0.42569 1.00000
As3 As 0.44013 0.34506 0.92569 1.00000
As4 As 0.94013 0.65494 0.57431 1.00000
As5 As 0.69244 0.25691 0.42406 1.00000
As6 As 0.19244 0.74309 0.07594 1.00000
As7 As 0.30756 0.74309 0.57594 1.00000
As8 As 0.80756 0.25691 0.92406 1.00000
S1 S 0.65562 0.34479 0.30719 1.00000
S2 S 0.15562 0.65521 0.19281 1.00000
S3 S 0.34438 0.65521 0.69281 1.00000
S4 S 0.84438 0.34479 0.80719 1.00000
S5 S 0.85375 0.05588 0.42131 1.00000
S6 S 0.35375 0.94412 0.07869 1.00000
S7 S 0.14625 0.94412 0.57869 1.00000
S8 S 0.64625 0.05588 0.92131 1.00000
S9 S 0.85527 0.49425 0.42384 1.00000
S10 S 0.35527 0.50575 0.07616 1.00000
S11 S 0.14473 0.50575 0.57616 1.00000
S12 S 0.64473 0.49425 0.92384 1.00000
S13 S 0.56215 0.64502 0.19034 1.00000
S14 S 0.06215 0.35498 0.30966 1.00000
S15 S 0.43785 0.35498 0.80966 1.00000
S16 S 0.93785 0.64502 0.69034 1.00000
Cl1 Cl 0.35798 0.07363 0.33231 1.00000
Cl2 Cl 0.85798 0.92637 0.16769 1.00000
Cl3 Cl 0.64202 0.92637 0.66769 1.00000
Cl4 Cl 0.14202 0.07363 0.83231 1.00000
Cl5 Cl 0.03813 0.83209 0.32170 1.00000
Cl6 Cl 0.53813 0.16791 0.17830 1.00000
Cl7 Cl 0.96187 0.16791 0.67830 1.00000
Cl8 Cl 0.46187 0.83209 0.82170 1.00000
Cl9 Cl 0.36232 0.58970 0.33309 1.00000
Cl10 Cl 0.86232 0.41030 0.16691 1.00000
Cl11 Cl 0.63768 0.41030 0.66691 1.00000
Cl12 Cl 0.13768 0.58970 0.83309 1.00000
Cl13 Cl 0.16499 0.16310 0.18583 1.00000
Cl14 Cl 0.66499 0.83690 0.31417 1.00000
Cl15 Cl 0.83501 0.83690 0.81417 1.00000
Cl16 Cl 0.33501 0.16310 0.68583 1.00000
