TaMn3S8
Alexandria ALEXAlex-ID: agm071554491 · Space group: P4_332 (#212)
Basic Information
Formula
TaMn3S8
Alex-ID
agm071554491
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
890.77
ų
Cell a
9.6218
Å
Cell b
9.6218
Å
Cell c
9.6218
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TaMn3S8
Ta
4.00 · 8.3%
Mn
12.00 · 25.0%
S
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0259
eV/atom
Formation energy
-1.0892
eV/atom
Corrected total energy
-341.8073
eV
Raw total energy
-320.5766
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9932
Total magnetisation
32.0216
μB
Additional Information
Prototype ID
AB3C8_21_spg212
Decomposition
Ta(MnS3)2 MnS2
Computed at
2024-09-10 16:04:10.210459
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: agm071554491).
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 agm071554491
data_agm071554491
_cell_length_a 9.62179
_cell_length_b 9.62179
_cell_length_c 9.62179
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 890.77458
_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
Ta1 Ta 0.12500 0.12500 0.12500 1.00000
Ta2 Ta 0.37500 0.87500 0.62500 1.00000
Ta3 Ta 0.87500 0.62500 0.37500 1.00000
Ta4 Ta 0.62500 0.37500 0.87500 1.00000
Mn1 Mn 0.12500 0.62743 0.62257 1.00000
Mn2 Mn 0.37500 0.37257 0.12257 1.00000
Mn3 Mn 0.87500 0.12743 0.87743 1.00000
Mn4 Mn 0.62500 0.87257 0.37743 1.00000
Mn5 Mn 0.62257 0.12500 0.62743 1.00000
Mn6 Mn 0.12257 0.37500 0.37257 1.00000
Mn7 Mn 0.87743 0.87500 0.12743 1.00000
Mn8 Mn 0.37743 0.62500 0.87257 1.00000
Mn9 Mn 0.62743 0.62257 0.12500 1.00000
Mn10 Mn 0.37257 0.12257 0.37500 1.00000
Mn11 Mn 0.12743 0.87743 0.87500 1.00000
Mn12 Mn 0.87257 0.37743 0.62500 1.00000
S1 S 0.11972 0.87208 0.63106 1.00000
S2 S 0.38028 0.12792 0.13106 1.00000
S3 S 0.88028 0.37208 0.86894 1.00000
S4 S 0.61972 0.62792 0.36894 1.00000
S5 S 0.63106 0.11972 0.87208 1.00000
S6 S 0.13106 0.38028 0.12792 1.00000
S7 S 0.86894 0.88028 0.37208 1.00000
S8 S 0.36894 0.61972 0.62792 1.00000
S9 S 0.87208 0.63106 0.11972 1.00000
S10 S 0.12792 0.13106 0.38028 1.00000
S11 S 0.37208 0.86894 0.88028 1.00000
S12 S 0.62792 0.36894 0.61972 1.00000
S13 S 0.12208 0.86972 0.11894 1.00000
S14 S 0.37792 0.13028 0.61894 1.00000
S15 S 0.62208 0.63028 0.88106 1.00000
S16 S 0.87792 0.36972 0.38106 1.00000
S17 S 0.36972 0.38106 0.87792 1.00000
S18 S 0.63028 0.88106 0.62208 1.00000
S19 S 0.13028 0.61894 0.37792 1.00000
S20 S 0.86972 0.11894 0.12208 1.00000
S21 S 0.88106 0.62208 0.63028 1.00000
S22 S 0.38106 0.87792 0.36972 1.00000
S23 S 0.11894 0.12208 0.86972 1.00000
S24 S 0.61894 0.37792 0.13028 1.00000
S25 S 0.88504 0.88504 0.88504 1.00000
S26 S 0.61496 0.11496 0.38504 1.00000
S27 S 0.11496 0.38504 0.61496 1.00000
S28 S 0.38504 0.61496 0.11496 1.00000
S29 S 0.13504 0.63504 0.86496 1.00000
S30 S 0.36496 0.36496 0.36496 1.00000
S31 S 0.63504 0.86496 0.13504 1.00000
S32 S 0.86496 0.13504 0.63504 1.00000
