Navigation

HEAS Data Platform · Materials Science Database

Mn(VTe3)2

Alexandria ALEX

Alex-ID: agm005690196 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Mn(VTe3)2
Alex-ID
agm005690196
Elements
3
Sites
27
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
705.50
ų
Cell a
6.0482
Å
Cell b
11.6057
Å
Cell c
11.6057
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(VTe3)2
Mn
3.00 · 11.1%
V
6.00 · 22.2%
Te
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-0.2233
eV/atom
Corrected total energy
-144.8000
eV
Raw total energy
-144.8000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9817
Total magnetisation
15.9981
μB

Additional Information

Prototype ID

AB2C6_9_spg164

Decomposition

VTe2 MnTe2

Computed at

2023-07-09 20:36:10.133712

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: agm005690196).

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 agm005690196
data_agm005690196
_cell_length_a     6.04820
_cell_length_b     11.60566
_cell_length_c     11.60566
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       705.49837
_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 0.51384 0.66667 0.33333 1.00000
  Mn2 Mn 0.48616 0.33333 0.66667 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  V1 V 1.00000 0.00000 0.34929 1.00000
  V2 V 0.00000 0.65071 0.65071 1.00000
  V3 V 0.00000 0.34929 1.00000 1.00000
  V4 V 0.00000 1.00000 0.65071 1.00000
  V5 V 1.00000 0.34929 0.34929 1.00000
  V6 V 0.00000 0.65071 0.00000 1.00000
  Te1 Te 0.28535 0.89699 0.44850 1.00000
  Te2 Te 0.28535 0.55150 0.10301 1.00000
  Te3 Te 0.28535 0.55150 0.44850 1.00000
  Te4 Te 0.71465 0.44850 0.55150 1.00000
  Te5 Te 0.71465 0.44850 0.89699 1.00000
  Te6 Te 0.71465 0.10301 0.55150 1.00000
  Te7 Te 0.76172 0.44559 0.22279 1.00000
  Te8 Te 0.76172 0.77721 0.55441 1.00000
  Te9 Te 0.76172 0.77721 0.22279 1.00000
  Te10 Te 0.76038 0.77101 0.88551 1.00000
  Te11 Te 0.76038 0.11449 0.22899 1.00000
  Te12 Te 0.76038 0.11449 0.88551 1.00000
  Te13 Te 0.23962 0.88551 0.11449 1.00000
  Te14 Te 0.23962 0.88551 0.77101 1.00000
  Te15 Te 0.23962 0.22899 0.11449 1.00000
  Te16 Te 0.23828 0.55441 0.77721 1.00000
  Te17 Te 0.23828 0.22279 0.44559 1.00000
  Te18 Te 0.23828 0.22279 0.77721 1.00000
Get direct link