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Mn2Tc2Te

Alexandria ALEX

Alex-ID: agm005413083 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2Tc2Te
Alex-ID
agm005413083
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
79.75
ų
Cell a
5.7126
Å
Cell b
5.7126
Å
Cell c
5.7126
Å
α angle
138.90
°
β angle
138.90
°
γ angle
59.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Tc2Te
Mn
2.00 · 40.0%
Tc
2.00 · 40.0%
Te
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5695
eV/atom
Formation energy
0.4376
eV/atom
Corrected total energy
-40.0248
eV
Raw total energy
-40.0248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
4.1048
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

TcTe2 Mn2Tc Tc

Computed at

2023-03-17 17:46:19.196310

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: agm005413083).

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 agm005413083
data_agm005413083
_cell_length_a     5.71257
_cell_length_b     5.71257
_cell_length_c     5.71257
_cell_angle_alpha  138.90278
_cell_angle_beta   138.90278
_cell_angle_gamma  59.52313
_cell_volume       79.75230
_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 0.61625 0.61625 0.00000 1.00000
  Mn2 Mn 0.38375 0.38375 0.00000 1.00000
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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