Navigation

HEAS Data Platform · Materials Science Database

Mn2Tl2VTe6

Alexandria ALEX

Alex-ID: agm004587747 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mn2Tl2VTe6
Alex-ID
agm004587747
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.60
ų
Cell a
6.9261
Å
Cell b
6.9261
Å
Cell c
8.3527
Å
α angle
97.86
°
β angle
97.86
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Tl2VTe6
Mn
2.00 · 18.2%
Tl
2.00 · 18.2%
V
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.2456
eV/atom
Corrected total energy
-53.7420
eV
Raw total energy
-53.7420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.7322
Total magnetisation
9.1761
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Tl(VTe2)4 Tl2Te MnTe2 MnV

Computed at

2022-06-25 04:40:02.235832

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: agm004587747).

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 agm004587747
data_agm004587747
_cell_length_a     6.92610
_cell_length_b     6.92610
_cell_length_c     8.35267
_cell_angle_alpha  97.85632
_cell_angle_beta   97.85632
_cell_angle_gamma  119.78231
_cell_volume       334.60253
_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
  Mn1 Mn 0.32990 0.67010 0.50000 1.00000
  Mn2 Mn 0.67010 0.32990 0.50000 1.00000
  Tl1 Tl 0.83662 0.16338 0.00000 1.00000
  Tl2 Tl 0.16338 0.83662 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.72342 0.72342 0.68526 1.00000
  Te2 Te 0.06310 0.39585 0.68984 1.00000
  Te3 Te 0.27658 0.27658 0.31474 1.00000
  Te4 Te 0.39585 0.06310 0.68984 1.00000
  Te5 Te 0.93690 0.60415 0.31016 1.00000
  Te6 Te 0.60415 0.93690 0.31016 1.00000
Get direct link