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K2(MnTe2)3

Alexandria ALEX

Alex-ID: agm005604161 · Space group: C2/m (#12)

Basic Information

Formula
K2(MnTe2)3
Alex-ID
agm005604161
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.73
ų
Cell a
6.9069
Å
Cell b
6.9085
Å
Cell c
8.8418
Å
α angle
82.50
°
β angle
74.87
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(MnTe2)3
K
2.00 · 18.2%
Mn
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.4237
eV/atom
Corrected total energy
-53.2243
eV
Raw total energy
-53.2243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
5.6707
Total magnetisation
11.1633
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

K2MnTe2 MnTe2

Computed at

2023-06-12 12:15:03.492620

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: agm005604161).

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 agm005604161
data_agm005604161
_cell_length_a     6.90691
_cell_length_b     6.90845
_cell_length_c     8.84184
_cell_angle_alpha  82.50062
_cell_angle_beta   74.86531
_cell_angle_gamma  60.00737
_cell_volume       352.72738
_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
  K1 K 0.16648 0.66703 0.50000 1.00000
  K2 K 0.83352 0.33297 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.33210 0.33579 1.00000 1.00000
  Mn3 Mn 0.66790 0.66421 0.00000 1.00000
  Te1 Te 0.39357 0.66758 0.81976 1.00000
  Te2 Te 0.72559 1.00000 0.82036 1.00000
  Te3 Te 0.06115 0.33242 0.81976 1.00000
  Te4 Te 0.27441 0.00000 0.17964 1.00000
  Te5 Te 0.60643 0.33242 0.18024 1.00000
  Te6 Te 0.93885 0.66758 0.18024 1.00000
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