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MgMnTe2

Alexandria ALEX

Alex-ID: agm005646838 · Space group: R3m (#160)

Basic Information

Formula
MgMnTe2
Alex-ID
agm005646838
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
133.08
ų
Cell a
4.5628
Å
Cell b
4.5619
Å
Cell c
7.8384
Å
α angle
73.09
°
β angle
73.08
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMnTe2
Mg
1.00 · 25.0%
Mn
1.00 · 25.0%
Te
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.4755
eV/atom
Corrected total energy
-18.9493
eV
Raw total energy
-18.9493
eV

Electronic Structure

Indirect band gap
0.6054
eV
Direct band gap
1.0061
eV
DOS at Fermi level
-0.0619
Total magnetisation
5.0001
μB

Additional Information

Prototype ID

ABC2_137_spg160

Decomposition

MnTe2 Mn MgTe

Computed at

2023-07-14 16:10:06.518975

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: agm005646838).

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 agm005646838
data_agm005646838
_cell_length_a     4.56278
_cell_length_b     4.56188
_cell_length_c     7.83840
_cell_angle_alpha  73.09110
_cell_angle_beta   73.08017
_cell_angle_gamma  60.00020
_cell_volume       133.08449
_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
  Mg1 Mg 0.23810 0.68461 0.18221 1.00000
  Mn1 Mn 0.73948 0.18338 0.68052 1.00000
  Te1 Te 0.11147 0.55537 0.56474 1.00000
  Te2 Te 0.61542 0.06121 0.05101 1.00000
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