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Ti2Mn(TlTe3)2

Alexandria ALEX

Alex-ID: agm004580502 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Mn(TlTe3)2
Alex-ID
agm004580502
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.20
ų
Cell a
7.0022
Å
Cell b
7.0022
Å
Cell c
8.5629
Å
α angle
98.17
°
β angle
98.17
°
γ angle
121.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Mn(TlTe3)2
Ti
2.00 · 18.2%
Mn
1.00 · 9.1%
Tl
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.4615
eV/atom
Corrected total energy
-53.6191
eV
Raw total energy
-53.6191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
4.4265
Total magnetisation
5.1294
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ti4TlTe8 MnTe2 Mn Tl2Te

Computed at

2022-06-25 03:42:38.078735

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: agm004580502).

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 agm004580502
data_agm004580502
_cell_length_a     7.00221
_cell_length_b     7.00221
_cell_length_c     8.56287
_cell_angle_alpha  98.16744
_cell_angle_beta   98.16744
_cell_angle_gamma  121.57613
_cell_volume       342.19535
_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 0.32189 0.67811 0.50000 1.00000
  Ti2 Ti 0.67811 0.32189 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.84067 0.15933 0.00000 1.00000
  Tl2 Tl 0.15933 0.84067 0.00000 1.00000
  Te1 Te 0.72811 0.72811 0.68359 1.00000
  Te2 Te 0.07640 0.40606 0.69960 1.00000
  Te3 Te 0.27189 0.27189 0.31641 1.00000
  Te4 Te 0.40606 0.07640 0.69960 1.00000
  Te5 Te 0.92360 0.59394 0.30040 1.00000
  Te6 Te 0.59394 0.92360 0.30040 1.00000
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