Navigation

HEAS Data Platform · Materials Science Database

Mn3(TeSe2)2

Alexandria ALEX

Alex-ID: agm005653079 · Space group: P-6m2 (#187)

Basic Information

Formula
Mn3(TeSe2)2
Alex-ID
agm005653079
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
266.73
ų
Cell a
3.4940
Å
Cell b
3.4940
Å
Cell c
25.2280
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(TeSe2)2
Mn
3.00 · 33.3%
Te
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
-0.2468
eV/atom
Corrected total energy
-49.9757
eV
Raw total energy
-49.9757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1351
Total magnetisation
7.7394
μB

Additional Information

Prototype ID

A2B3C4_148_spg187

Decomposition

MnTe2 MnSe2

Computed at

2023-06-27 10:39:12.074331

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: agm005653079).

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 agm005653079
data_agm005653079
_cell_length_a     3.49402
_cell_length_b     3.49402
_cell_length_c     25.22804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       266.72600
_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 0.00000 0.00000 0.26349 1.00000
  Mn2 Mn 1.00000 0.00000 0.73651 1.00000
  Mn3 Mn 0.66667 0.33333 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.93122 1.00000
  Te2 Te 1.00000 0.00000 0.06878 1.00000
  Se1 Se 0.66667 0.33333 0.32281 1.00000
  Se2 Se 0.66667 0.33333 0.79549 1.00000
  Se3 Se 0.66667 0.33333 0.20451 1.00000
  Se4 Se 0.66667 0.33333 0.67719 1.00000
Get direct link