TiMn3(Se3S)2
Alexandria ALEXAlex-ID: agm071477513 · Space group: P4_332 (#212)
Basic Information
Formula
TiMn3(Se3S)2
Alex-ID
agm071477513
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
996.66
ų
Cell a
9.9888
Å
Cell b
9.9888
Å
Cell c
9.9888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TiMn3(Se3S)2
Ti
4.00 · 8.3%
Mn
12.00 · 25.0%
Se
24.00 · 50.0%
S
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0584
eV/atom
Formation energy
-0.7228
eV/atom
Corrected total energy
-293.1008
eV
Raw total energy
-287.7931
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
12.7579
Total magnetisation
34.3972
μB
Additional Information
Prototype ID
AB2C3D6_650_spg212
Decomposition
TiS2 MnSe2
Computed at
2024-09-10 14:27:26.461121
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: agm071477513).
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 agm071477513
data_agm071477513
_cell_length_a 9.98884
_cell_length_b 9.98884
_cell_length_c 9.98884
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 996.65576
_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
Ti1 Ti 0.12500 0.12500 0.12500 1.00000
Ti2 Ti 0.37500 0.87500 0.62500 1.00000
Ti3 Ti 0.87500 0.62500 0.37500 1.00000
Ti4 Ti 0.62500 0.37500 0.87500 1.00000
Mn1 Mn 0.12500 0.62338 0.62662 1.00000
Mn2 Mn 0.37500 0.37662 0.12662 1.00000
Mn3 Mn 0.87500 0.12338 0.87338 1.00000
Mn4 Mn 0.62500 0.87662 0.37338 1.00000
Mn5 Mn 0.62662 0.12500 0.62338 1.00000
Mn6 Mn 0.12662 0.37500 0.37662 1.00000
Mn7 Mn 0.87338 0.87500 0.12338 1.00000
Mn8 Mn 0.37338 0.62500 0.87662 1.00000
Mn9 Mn 0.62338 0.62662 0.12500 1.00000
Mn10 Mn 0.37662 0.12662 0.37500 1.00000
Mn11 Mn 0.12338 0.87338 0.87500 1.00000
Mn12 Mn 0.87662 0.37338 0.62500 1.00000
Se1 Se 0.11850 0.87254 0.62684 1.00000
Se2 Se 0.38150 0.12746 0.12684 1.00000
Se3 Se 0.88150 0.37254 0.87316 1.00000
Se4 Se 0.61850 0.62746 0.37316 1.00000
Se5 Se 0.62684 0.11850 0.87254 1.00000
Se6 Se 0.12684 0.38150 0.12746 1.00000
Se7 Se 0.87316 0.88150 0.37254 1.00000
Se8 Se 0.37316 0.61850 0.62746 1.00000
Se9 Se 0.87254 0.62684 0.11850 1.00000
Se10 Se 0.12746 0.12684 0.38150 1.00000
Se11 Se 0.37254 0.87316 0.88150 1.00000
Se12 Se 0.62746 0.37316 0.61850 1.00000
Se13 Se 0.12254 0.86850 0.12316 1.00000
Se14 Se 0.37746 0.13150 0.62316 1.00000
Se15 Se 0.62254 0.63150 0.87684 1.00000
Se16 Se 0.87746 0.36850 0.37684 1.00000
Se17 Se 0.36850 0.37684 0.87746 1.00000
Se18 Se 0.63150 0.87684 0.62254 1.00000
Se19 Se 0.13150 0.62316 0.37746 1.00000
Se20 Se 0.86850 0.12316 0.12254 1.00000
Se21 Se 0.87684 0.62254 0.63150 1.00000
Se22 Se 0.37684 0.87746 0.36850 1.00000
Se23 Se 0.12316 0.12254 0.86850 1.00000
Se24 Se 0.62316 0.37746 0.13150 1.00000
S1 S 0.88838 0.88838 0.88838 1.00000
S2 S 0.61162 0.11162 0.38838 1.00000
S3 S 0.11162 0.38838 0.61162 1.00000
S4 S 0.38838 0.61162 0.11162 1.00000
S5 S 0.13838 0.63838 0.86162 1.00000
S6 S 0.36162 0.36162 0.36162 1.00000
S7 S 0.63838 0.86162 0.13838 1.00000
S8 S 0.86162 0.13838 0.63838 1.00000
