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MnTe

Alexandria ALEX

Alex-ID: agm005237701 · Space group: Cmmm (#65)

Basic Information

Formula
MnTe
Alex-ID
agm005237701
Elements
2
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
410.20
ų
Cell a
6.2349
Å
Cell b
11.9676
Å
Cell c
5.4973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTe
Mn
8.00 · 50.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.6011
eV/atom
Formation energy
0.4380
eV/atom
Corrected total energy
-91.4815
eV
Raw total energy
-91.4815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.8353
Total magnetisation
33.1863
μB

Additional Information

Prototype ID

AB_10531_spg12

Decomposition

MnTe2 Mn

Computed at

2024-10-06 02:35:23

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: agm005237701).

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 agm005237701
data_agm005237701
_cell_length_a     6.23493
_cell_length_b     11.96764
_cell_length_c     5.49735
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       410.19746
_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 0.25000 0.38099 0.00012 1.00000
  Mn2 Mn 0.75000 0.11901 0.50012 1.00000
  Mn3 Mn 0.25000 0.11901 0.49988 1.00000
  Mn4 Mn 0.25000 0.61901 0.00012 1.00000
  Mn5 Mn 0.25000 0.88099 0.49988 1.00000
  Mn6 Mn 0.75000 0.38099 0.99988 1.00000
  Mn7 Mn 0.75000 0.88099 0.50012 1.00000
  Mn8 Mn 0.75000 0.61901 0.99988 1.00000
  Te1 Te 0.25000 0.85060 0.99991 1.00000
  Te2 Te 0.25000 0.35060 0.50009 1.00000
  Te3 Te 0.75000 0.85060 0.00009 1.00000
  Te4 Te 0.75000 0.14940 0.00009 1.00000
  Te5 Te 0.25000 0.64940 0.50009 1.00000
  Te6 Te 0.75000 0.35060 0.49991 1.00000
  Te7 Te 0.75000 0.64940 0.49991 1.00000
  Te8 Te 0.25000 0.14940 0.99991 1.00000
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