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MnTe4

Alexandria ALEX

Alex-ID: agm005407910 · Space group: I4/m (#87)

Basic Information

Formula
MnTe4
Alex-ID
agm005407910
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
152.79
ų
Cell a
6.7760
Å
Cell b
6.7760
Å
Cell c
6.7760
Å
α angle
93.99
°
β angle
93.99
°
γ angle
149.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTe4
Mn
1.00 · 20.0%
Te
4.00 · 80.0%

Energy & Stability

Energy above hull
0.2220
eV/atom
Formation energy
0.0915
eV/atom
Corrected total energy
-21.2788
eV
Raw total energy
-21.2788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0469
eV
DOS at Fermi level
2.4006
Total magnetisation
2.8648
μB

Additional Information

Prototype ID

AB4_43_spg87

Decomposition

MnTe2 Te

Computed at

2023-03-17 18:12:25.440521

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: agm005407910).

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 agm005407910
data_agm005407910
_cell_length_a     6.77599
_cell_length_b     6.77599
_cell_length_c     6.77599
_cell_angle_alpha  93.99475
_cell_angle_beta   93.99475
_cell_angle_gamma  149.39188
_cell_volume       152.78975
_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 0.00000 1.00000
  Te1 Te 0.28389 0.59424 0.87812 1.00000
  Te2 Te 0.59424 0.71611 0.31035 1.00000
  Te3 Te 0.71611 0.40576 0.12188 1.00000
  Te4 Te 0.40576 0.28389 0.68965 1.00000
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