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Mn2TeSe2

Alexandria ALEX

Alex-ID: agm002932974 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2TeSe2
Alex-ID
agm002932974
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
105.59
ų
Cell a
4.2413
Å
Cell b
4.2413
Å
Cell c
6.5914
Å
α angle
71.23
°
β angle
71.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2TeSe2
Mn
2.00 · 40.0%
Te
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4344
eV/atom
Formation energy
0.0659
eV/atom
Corrected total energy
-28.1327
eV
Raw total energy
-28.1327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
3.5777
Total magnetisation
7.2256
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

MnTe2 MnSe2 MnSe

Computed at

2017-06-25 06:31:36

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: agm002932974).

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 agm002932974
data_agm002932974
_cell_length_a     4.24135
_cell_length_b     4.24135
_cell_length_c     6.59141
_cell_angle_alpha  71.23225
_cell_angle_beta   71.23225
_cell_angle_gamma  90.00000
_cell_volume       105.58823
_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 0.37393 0.37393 0.25213 1.00000
  Mn2 Mn 0.62607 0.62607 0.74787 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75000 0.25000 0.50000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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