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Ta2Mn(InTe3)2

Alexandria ALEX

Alex-ID: agm004587724 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Mn(InTe3)2
Alex-ID
agm004587724
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.32
ų
Cell a
6.6495
Å
Cell b
6.6495
Å
Cell c
10.0927
Å
α angle
102.70
°
β angle
102.70
°
γ angle
122.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Mn(InTe3)2
Ta
2.00 · 18.2%
Mn
1.00 · 9.1%
In
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-0.1576
eV/atom
Corrected total energy
-58.9977
eV
Raw total energy
-58.9977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
4.8363
Total magnetisation
2.1205
μB

Additional Information

Prototype ID

AB2C2D6_384_spg12

Decomposition

TaTe2 MnTe2 TaMn2 InTe

Computed at

2022-06-24 04:06:56.072558

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: agm004587724).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004587724
data_agm004587724
_cell_length_a     6.64953
_cell_length_b     6.64953
_cell_length_c     10.09269
_cell_angle_alpha  102.69937
_cell_angle_beta   102.69937
_cell_angle_gamma  121.99825
_cell_volume       337.31502
_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 0.37386 0.62614 0.50000 1.00000
  Ta2 Ta 0.62614 0.37386 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  In1 In 0.77346 0.22654 0.00000 1.00000
  In2 In 0.22654 0.77346 0.00000 1.00000
  Te1 Te 0.85242 0.85242 0.71990 1.00000
  Te2 Te 0.10052 0.44815 0.67065 1.00000
  Te3 Te 0.14758 0.14758 0.28010 1.00000
  Te4 Te 0.44815 0.10052 0.67065 1.00000
  Te5 Te 0.89948 0.55185 0.32935 1.00000
  Te6 Te 0.55185 0.89948 0.32935 1.00000
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