Cs3Tm7S12
Alexandria ALEXAlex-ID: agm008201249 · Space group: Pmn2_1 (#31)
Basic Information
Formula
Cs3Tm7S12
Alex-ID
agm008201249
Elements
3
Sites
44
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
1,231.21
ų
Cell a
3.9718
Å
Cell b
12.2145
Å
Cell c
25.3789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tm7S12
Cs
6.00 · 13.6%
Tm
14.00 · 31.8%
S
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.3426
eV/atom
Corrected total energy
-269.8726
eV
Raw total energy
-253.9496
eV
Electronic Structure
Indirect band gap
1.9676
eV
Direct band gap
1.9676
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B7C12_6_spg31
Decomposition
Cs3Tm7S12
Computed at
2025-01-20 00:40:07
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: agm008201249).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008201249
data_agm008201249
_cell_length_a 3.97177
_cell_length_b 12.21453
_cell_length_c 25.37887
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1231.21308
_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
Cs1 Cs 0.50000 0.51580 0.12555 1.00000
Cs2 Cs 0.50000 0.97957 0.86646 1.00000
Cs3 Cs 0.00000 0.02043 0.36646 1.00000
Cs4 Cs 0.00000 0.48420 0.62555 1.00000
Cs5 Cs 0.50000 0.78638 0.48257 1.00000
Cs6 Cs 0.00000 0.21362 0.98257 1.00000
Tm1 Tm 0.50000 0.34635 0.81275 1.00000
Tm2 Tm 0.50000 0.15680 0.18624 1.00000
Tm3 Tm 0.00000 0.84320 0.68624 1.00000
Tm4 Tm 0.00000 0.65365 0.31275 1.00000
Tm5 Tm 0.00000 0.24477 0.49884 1.00000
Tm6 Tm 0.50000 0.75523 0.99884 1.00000
Tm7 Tm 0.50000 0.45644 0.41399 1.00000
Tm8 Tm 0.50000 0.03931 0.58697 1.00000
Tm9 Tm 0.00000 0.96069 0.08697 1.00000
Tm10 Tm 0.00000 0.54356 0.91399 1.00000
Tm11 Tm 0.50000 0.67390 0.78959 1.00000
Tm12 Tm 0.50000 0.82417 0.20919 1.00000
Tm13 Tm 0.00000 0.17583 0.70919 1.00000
Tm14 Tm 0.00000 0.32610 0.28959 1.00000
S1 S 0.50000 0.48743 0.30305 1.00000
S2 S 0.50000 0.01228 0.69711 1.00000
S3 S 0.00000 0.98772 0.19711 1.00000
S4 S 0.00000 0.51257 0.80305 1.00000
S5 S 0.50000 0.69811 0.68394 1.00000
S6 S 0.50000 0.79999 0.31630 1.00000
S7 S 0.00000 0.20001 0.81630 1.00000
S8 S 0.00000 0.30189 0.18394 1.00000
S9 S 0.50000 0.39348 0.51340 1.00000
S10 S 0.50000 0.09226 0.48514 1.00000
S11 S 0.00000 0.90774 0.98514 1.00000
S12 S 0.00000 0.60652 0.01340 1.00000
S13 S 0.50000 0.39378 0.91607 1.00000
S14 S 0.50000 0.11089 0.08341 1.00000
S15 S 0.00000 0.88911 0.58341 1.00000
S16 S 0.00000 0.60622 0.41607 1.00000
S17 S 0.50000 0.31891 0.70884 1.00000
S18 S 0.50000 0.18296 0.29001 1.00000
S19 S 0.00000 0.81704 0.79001 1.00000
S20 S 0.00000 0.68109 0.20884 1.00000
S21 S 0.50000 0.69100 0.89642 1.00000
S22 S 0.50000 0.81262 0.10239 1.00000
S23 S 0.00000 0.18738 0.60240 1.00000
S24 S 0.00000 0.30900 0.39642 1.00000
