Sm12Mn4S31
Alexandria ALEXAlex-ID: agm008538136 · Space group: I4/mmm (#139)
Basic Information
Formula
Sm12Mn4S31
Alex-ID
agm008538136
Elements
3
Sites
47
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
1,247.38
ų
Cell a
11.7458
Å
Cell b
11.7458
Å
Cell c
11.7458
Å
α angle
109.18
°
β angle
109.18
°
γ angle
110.06
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm12Mn4S31
Sm
12.00 · 25.5%
Mn
4.00 · 8.5%
S
31.00 · 66.0%
Energy & Stability
Energy above hull
0.1451
eV/atom
Formation energy
-1.7661
eV/atom
Corrected total energy
-304.3163
eV
Raw total energy
-283.7491
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
31.6874
Total magnetisation
9.5277
μB
Additional Information
Prototype ID
A4B12C31_0_spg139
Decomposition
Sm10S19 SmS2 MnS2
Computed at
2024-06-02 01:54:24.815407
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: agm008538136).
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 agm008538136
data_agm008538136
_cell_length_a 11.74585
_cell_length_b 11.74585
_cell_length_c 11.74585
_cell_angle_alpha 109.17942
_cell_angle_beta 109.17942
_cell_angle_gamma 110.05642
_cell_volume 1247.37613
_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
Sm1 Sm 0.58159 0.28726 0.29433 1.00000
Sm2 Sm 0.00707 0.71274 0.29433 1.00000
Sm3 Sm 0.70508 0.70508 0.41017 1.00000
Sm4 Sm 0.28726 0.99293 0.70567 1.00000
Sm5 Sm 0.28726 0.58159 0.29433 1.00000
Sm6 Sm 0.70508 0.29492 0.00000 1.00000
Sm7 Sm 0.71274 0.00707 0.29433 1.00000
Sm8 Sm 0.29492 0.29492 0.58983 1.00000
Sm9 Sm 0.99293 0.28726 0.70567 1.00000
Sm10 Sm 0.71274 0.41841 0.70567 1.00000
Sm11 Sm 0.29492 0.70508 0.00000 1.00000
Sm12 Sm 0.41841 0.71274 0.70567 1.00000
Mn1 Mn 0.50000 0.50000 0.50000 1.00000
Mn2 Mn 0.50000 0.00000 0.00000 1.00000
Mn3 Mn 0.00000 0.00000 0.50000 1.00000
Mn4 Mn 0.00000 0.50000 0.00000 1.00000
S1 S 0.73104 0.18601 0.17919 1.00000
S2 S 0.26896 0.44814 0.45497 1.00000
S3 S 0.99317 0.44814 0.17919 1.00000
S4 S 0.73104 0.55186 0.54503 1.00000
S5 S 0.67727 0.50000 0.17727 1.00000
S6 S 0.25000 0.75000 0.50000 1.00000
S7 S 0.43158 0.43158 0.26974 1.00000
S8 S 0.55186 0.00683 0.82081 1.00000
S9 S 0.99317 0.81399 0.54503 1.00000
S10 S 0.55186 0.73104 0.54503 1.00000
S11 S 0.43158 0.16184 0.00000 1.00000
S12 S 0.81399 0.26896 0.82081 1.00000
S13 S 0.83816 0.83816 0.26974 1.00000
S14 S 0.18601 0.00683 0.45497 1.00000
S15 S 0.50000 0.67727 0.17727 1.00000
S16 S 0.50000 0.32273 0.82273 1.00000
S17 S 0.81399 0.99317 0.54503 1.00000
S18 S 0.16184 0.16184 0.73026 1.00000
S19 S 0.18601 0.73104 0.17919 1.00000
S20 S 0.83816 0.56842 0.00000 1.00000
S21 S 0.50000 0.50000 0.00000 1.00000
S22 S 0.00683 0.18601 0.45497 1.00000
S23 S 0.16184 0.43158 0.00000 1.00000
S24 S 0.44814 0.99317 0.17919 1.00000
S25 S 0.56842 0.56842 0.73026 1.00000
S26 S 0.75000 0.25000 0.50000 1.00000
S27 S 0.32273 0.50000 0.82273 1.00000
S28 S 0.00683 0.55186 0.82081 1.00000
S29 S 0.44814 0.26896 0.45497 1.00000
S30 S 0.56842 0.83816 0.00000 1.00000
S31 S 0.26896 0.81399 0.82081 1.00000
