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Mn3Te2

Alexandria ALEX

Alex-ID: agm005508190 · Space group: Fdd2 (#43)

Basic Information

Formula
Mn3Te2
Alex-ID
agm005508190
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
191.94
ų
Cell a
8.0215
Å
Cell b
7.5361
Å
Cell c
5.4146
Å
α angle
74.53
°
β angle
64.88
°
γ angle
40.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Te2
Mn
6.00 · 60.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3628
eV/atom
Formation energy
0.2323
eV/atom
Corrected total energy
-65.2610
eV
Raw total energy
-65.2610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
9.2559
Total magnetisation
20.5412
μB

Additional Information

Prototype ID

A2B3_317_spg43

Decomposition

MnTe2 Mn

Computed at

2023-03-20 11:38:20.926429

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: agm005508190).

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 agm005508190
data_agm005508190
_cell_length_a     8.02148
_cell_length_b     7.53605
_cell_length_c     5.41461
_cell_angle_alpha  74.53145
_cell_angle_beta   64.88445
_cell_angle_gamma  40.58409
_cell_volume       191.94444
_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 0.30745 0.49722 0.79120 1.00000
  Mn2 Mn 0.40413 0.79120 0.49722 1.00000
  Mn3 Mn 0.75278 0.94255 0.84587 1.00000
  Mn4 Mn 0.45880 0.84587 0.94255 1.00000
  Mn5 Mn 0.99365 0.00635 0.00635 1.00000
  Mn6 Mn 0.24365 0.25635 0.25635 1.00000
  Te1 Te 0.42203 0.50859 0.19665 1.00000
  Te2 Te 0.87274 0.19665 0.50859 1.00000
  Te3 Te 0.74141 0.82797 0.37726 1.00000
  Te4 Te 0.05335 0.37726 0.82797 1.00000
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