TaMn3(Te3Se)2
Alexandria ALEXAlex-ID: agm071552034 · Space group: P4_332 (#212)
Basic Information
Formula
TaMn3(Te3Se)2
Alex-ID
agm071552034
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,264.20
ų
Cell a
10.8128
Å
Cell b
10.8128
Å
Cell c
10.8128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TaMn3(Te3Se)2
Ta
4.00 · 8.3%
Mn
12.00 · 25.0%
Te
24.00 · 50.0%
Se
8.00 · 16.7%
Energy & Stability
Energy above hull
0.1188
eV/atom
Formation energy
-0.2482
eV/atom
Corrected total energy
-272.6838
eV
Raw total energy
-272.6838
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
23.5177
Total magnetisation
38.4478
μB
Additional Information
Prototype ID
AB2C3D6_632_spg212
Decomposition
MnTe2 TaSe2
Computed at
2024-09-10 07:03:58.189549
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: agm071552034).
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 agm071552034
data_agm071552034
_cell_length_a 10.81280
_cell_length_b 10.81280
_cell_length_c 10.81280
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1264.19500
_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 0.62139 0.62861 1.00000
Mn2 Mn 0.37500 0.37861 0.12861 1.00000
Mn3 Mn 0.87500 0.12139 0.87139 1.00000
Mn4 Mn 0.62500 0.87861 0.37139 1.00000
Mn5 Mn 0.62861 0.12500 0.62139 1.00000
Mn6 Mn 0.12861 0.37500 0.37861 1.00000
Mn7 Mn 0.87139 0.87500 0.12139 1.00000
Mn8 Mn 0.37139 0.62500 0.87861 1.00000
Mn9 Mn 0.62139 0.62861 0.12500 1.00000
Mn10 Mn 0.37861 0.12861 0.37500 1.00000
Mn11 Mn 0.12139 0.87139 0.87500 1.00000
Mn12 Mn 0.87861 0.37139 0.62500 1.00000
Te1 Te 0.11661 0.87435 0.62377 1.00000
Te2 Te 0.38339 0.12565 0.12377 1.00000
Te3 Te 0.88339 0.37435 0.87623 1.00000
Te4 Te 0.61661 0.62565 0.37623 1.00000
Te5 Te 0.62377 0.11661 0.87435 1.00000
Te6 Te 0.12377 0.38339 0.12565 1.00000
Te7 Te 0.87623 0.88339 0.37435 1.00000
Te8 Te 0.37623 0.61661 0.62565 1.00000
Te9 Te 0.87435 0.62377 0.11661 1.00000
Te10 Te 0.12565 0.12377 0.38339 1.00000
Te11 Te 0.37435 0.87623 0.88339 1.00000
Te12 Te 0.62565 0.37623 0.61661 1.00000
Te13 Te 0.12435 0.86661 0.12623 1.00000
Te14 Te 0.37565 0.13339 0.62623 1.00000
Te15 Te 0.62435 0.63339 0.87377 1.00000
Te16 Te 0.87565 0.36661 0.37377 1.00000
Te17 Te 0.36661 0.37377 0.87565 1.00000
Te18 Te 0.63339 0.87377 0.62435 1.00000
Te19 Te 0.13339 0.62623 0.37565 1.00000
Te20 Te 0.86661 0.12623 0.12435 1.00000
Te21 Te 0.87377 0.62435 0.63339 1.00000
Te22 Te 0.37377 0.87565 0.36661 1.00000
Te23 Te 0.12623 0.12435 0.86661 1.00000
Te24 Te 0.62623 0.37565 0.13339 1.00000
Se1 Se 0.88945 0.88945 0.88945 1.00000
Se2 Se 0.61055 0.11055 0.38945 1.00000
Se3 Se 0.11055 0.38945 0.61055 1.00000
Se4 Se 0.38945 0.61055 0.11055 1.00000
Se5 Se 0.13945 0.63945 0.86055 1.00000
Se6 Se 0.36055 0.36055 0.36055 1.00000
Se7 Se 0.63945 0.86055 0.13945 1.00000
Se8 Se 0.86055 0.13945 0.63945 1.00000
