Tb3Pr9Si8(S8Cl)4
Alexandria ALEXAlex-ID: agm010670567 · Space group: P1 (#1)
Basic Information
Formula
Tb3Pr9Si8(S8Cl)4
Alex-ID
agm010670567
Elements
5
Sites
56
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,328.13
ų
Cell a
9.0726
Å
Cell b
13.0444
Å
Cell c
13.2878
Å
α angle
62.40
°
β angle
81.56
°
γ angle
72.37
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr9Si8(S8Cl)4
Tb
3.00 · 5.4%
Pr
9.00 · 16.1%
Si
8.00 · 14.3%
S
32.00 · 57.1%
Cl
4.00 · 7.1%
Energy & Stability
Energy above hull
0.0118
eV/atom
Formation energy
-1.9323
eV/atom
Corrected total energy
-345.6392
eV
Raw total energy
-324.4084
eV
Electronic Structure
Indirect band gap
2.7064
eV
Direct band gap
2.7064
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C8D9E32_0_spg1
Decomposition
Pr4(SiS4)3 TbSCl TbCl3 SiS2
Computed at
2024-08-04 22:43:14.234975
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: agm010670567).
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 agm010670567
data_agm010670567
_cell_length_a 9.07261
_cell_length_b 13.04441
_cell_length_c 13.28777
_cell_angle_alpha 62.40048
_cell_angle_beta 81.55643
_cell_angle_gamma 72.37138
_cell_volume 1328.13464
_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 0.29075 0.13279 0.05011 1.00000
Tb2 Tb 0.79597 0.63117 0.55297 1.00000
Tb3 Tb 0.11025 0.50056 0.81596 1.00000
Pr1 Pr 0.61102 0.00276 0.31579 1.00000
Pr2 Pr 0.71721 0.86873 0.94989 1.00000
Pr3 Pr 0.21782 0.36917 0.44885 1.00000
Pr4 Pr 0.88734 0.49553 0.18588 1.00000
Pr5 Pr 0.38940 0.99547 0.68604 1.00000
Pr6 Pr 0.68669 0.31272 0.93488 1.00000
Pr7 Pr 0.19036 0.81067 0.43831 1.00000
Pr8 Pr 0.31181 0.68861 0.06277 1.00000
Pr9 Pr 0.81125 0.18929 0.56346 1.00000
Si1 Si 0.71641 0.60638 0.91566 1.00000
Si2 Si 0.21518 0.10607 0.41490 1.00000
Si3 Si 0.00775 0.67935 0.29276 1.00000
Si4 Si 0.50346 0.18123 0.79186 1.00000
Si5 Si 0.28310 0.39438 0.07864 1.00000
Si6 Si 0.78936 0.89017 0.58511 1.00000
Si7 Si 0.99111 0.32124 0.71018 1.00000
Si8 Si 0.49028 0.82182 0.20982 1.00000
S1 S 0.76819 0.53793 0.79393 1.00000
S2 S 0.25855 0.04041 0.29147 1.00000
S3 S 0.39987 0.31152 0.85319 1.00000
S4 S 0.90727 0.80762 0.35689 1.00000
S5 S 0.23589 0.46212 0.20116 1.00000
S6 S 0.73872 0.96206 0.70444 1.00000
S7 S 0.59123 0.69001 0.14914 1.00000
S8 S 0.09173 0.19060 0.64814 1.00000
S9 S 0.91525 0.64932 0.93664 1.00000
S10 S 0.41365 0.15002 0.43623 1.00000
S11 S 0.90158 0.53538 0.38470 1.00000
S12 S 0.39926 0.03622 0.88365 1.00000
S13 S 0.08864 0.34651 0.05746 1.00000
S14 S 0.59460 0.84178 0.56511 1.00000
S15 S 0.09674 0.46677 0.62232 1.00000
S16 S 0.59412 0.96783 0.11795 1.00000
S17 S 0.66359 0.46625 0.06739 1.00000
S18 S 0.17015 0.96352 0.56788 1.00000
S19 S 0.24613 0.61639 0.33644 1.00000
S20 S 0.74121 0.11908 0.83745 1.00000
S21 S 0.32726 0.53625 0.92531 1.00000
S22 S 0.83619 0.03246 0.43279 1.00000
S23 S 0.75498 0.39156 0.65894 1.00000
S24 S 0.25421 0.89072 0.15933 1.00000
S25 S 0.52779 0.76279 0.87438 1.00000
S26 S 0.02718 0.26268 0.37490 1.00000
S27 S 0.97695 0.74001 0.11721 1.00000
S28 S 0.47674 0.23963 0.61608 1.00000
S29 S 0.47019 0.23695 0.12283 1.00000
S30 S 0.97737 0.73306 0.62892 1.00000
S31 S 0.02334 0.25855 0.88592 1.00000
S32 S 0.52532 0.76022 0.38557 1.00000
Cl1 Cl 0.66095 0.38047 0.36443 1.00000
Cl2 Cl 0.16163 0.88120 0.86459 1.00000
Cl3 Cl 0.33389 0.61439 0.63768 1.00000
Cl4 Cl 0.83313 0.11962 0.13570 1.00000
