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MnTe

Alexandria ALEX

Alex-ID: agm005446235 · Space group: Cm (#8)

Basic Information

Formula
MnTe
Alex-ID
agm005446235
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
129.22
ų
Cell a
5.3736
Å
Cell b
5.3736
Å
Cell c
7.2149
Å
α angle
71.50
°
β angle
71.50
°
γ angle
41.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTe
Mn
3.00 · 50.0%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2460
eV/atom
Formation energy
0.0829
eV/atom
Corrected total energy
-36.4362
eV
Raw total energy
-36.4362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
3.4716
Total magnetisation
10.7271
μB

Additional Information

Prototype ID

AB_30_spg8

Decomposition

MnTe2 Mn

Computed at

2023-03-21 14:38:45.726011

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: agm005446235).

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 agm005446235
data_agm005446235
_cell_length_a     5.37358
_cell_length_b     5.37358
_cell_length_c     7.21489
_cell_angle_alpha  71.50394
_cell_angle_beta   71.50394
_cell_angle_gamma  41.24724
_cell_volume       129.22449
_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 0.88259 0.88259 0.00109 1.00000
  Mn2 Mn 0.72408 0.72408 0.64464 1.00000
  Mn3 Mn 0.65258 0.65258 0.31474 1.00000
  Te1 Te 0.37208 0.37208 0.29673 1.00000
  Te2 Te 0.01989 0.01989 0.60493 1.00000
  Te3 Te 0.18212 0.18212 0.97122 1.00000
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