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MnTcSe2

Alexandria ALEX

Alex-ID: agm002856151 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
MnTcSe2
Alex-ID
agm002856151
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
159.38
ų
Cell a
5.4657
Å
Cell b
5.4657
Å
Cell c
6.5880
Å
α angle
65.49
°
β angle
65.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTcSe2
Mn
2.00 · 25.0%
Tc
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6241
eV/atom
Formation energy
0.2175
eV/atom
Corrected total energy
-51.2934
eV
Raw total energy
-51.2934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
7.9455
Total magnetisation
0.0052
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Mn2Tc TcSe2 MnSe

Computed at

2015-03-25 05:49:44

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: agm002856151).

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 agm002856151
data_agm002856151
_cell_length_a     5.46567
_cell_length_b     5.46567
_cell_length_c     6.58799
_cell_angle_alpha  65.49197
_cell_angle_beta   65.49197
_cell_angle_gamma  90.00000
_cell_volume       159.38267
_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 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.60576 0.12500 0.25000 1.00000
  Se2 Se 0.14424 0.62500 0.25000 1.00000
  Se3 Se 0.37500 0.39424 0.75000 1.00000
  Se4 Se 0.87500 0.85576 0.75000 1.00000
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