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K2MnTeO6

Alexandria ALEX

Alex-ID: agm002365293 · Space group: Fm-3m (#225)

Basic Information

Formula
K2MnTeO6
Alex-ID
agm002365293
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
127.44
ų
Cell a
5.6487
Å
Cell b
5.6486
Å
Cell c
5.6488
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MnTeO6
K
2.00 · 20.0%
Te
1.00 · 10.0%
O
6.00 · 60.0%
Mn
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1718
eV/atom
Formation energy
-1.6578
eV/atom
Corrected total energy
-60.8427
eV
Raw total energy
-54.9481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0816
eV
DOS at Fermi level
7.3564
Total magnetisation
3.3218
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

K2TeO4 KMn6O12 K2Mn(TeO4)3 KO4

Computed at

2019-02-16 07:53:23

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: agm002365293).

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 agm002365293
data_agm002365293
_cell_length_a     5.64874
_cell_length_b     5.64859
_cell_length_c     5.64876
_cell_angle_alpha  59.99985
_cell_angle_beta   59.99721
_cell_angle_gamma  60.00034
_cell_volume       127.44471
_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 0.25013 0.25013 0.24943 1.00000
  K2 K 0.75007 0.75007 0.74937 1.00000
  Te1 Te 0.50010 0.50010 0.49941 1.00000
  O1 O 0.25483 0.74535 0.25413 1.00000
  O2 O 0.25481 0.25480 0.74468 1.00000
  O3 O 0.74538 0.25485 0.74466 1.00000
  O4 O 0.25483 0.74540 0.74469 1.00000
  O5 O 0.74539 0.74540 0.25410 1.00000
  O6 O 0.74537 0.25482 0.25410 1.00000
  Mn1 Mn 0.00010 0.00010 0.99942 1.00000
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