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K2U(MnTe2)2

Alexandria ALEX

Alex-ID: agm004564293 · Space group: C2/m (#12)

Basic Information

Formula
K2U(MnTe2)2
Alex-ID
agm004564293
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.56
ų
Cell a
4.3732
Å
Cell b
8.5951
Å
Cell c
8.3357
Å
α angle
107.92
°
β angle
105.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2U(MnTe2)2
K
2.00 · 22.2%
U
1.00 · 11.1%
Mn
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.5991
eV/atom
Corrected total energy
-49.7907
eV
Raw total energy
-49.7907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
7.7355
Total magnetisation
6.0069
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

K2UTe3 Mn MnTe2

Computed at

2022-06-19 15:07:51.717934

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: agm004564293).

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 agm004564293
data_agm004564293
_cell_length_a     4.37320
_cell_length_b     8.59508
_cell_length_c     8.33574
_cell_angle_alpha  107.92348
_cell_angle_beta   105.20753
_cell_angle_gamma  90.00000
_cell_volume       286.56409
_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 0.13228 0.56074 0.26456 1.00000
  K2 K 0.86772 0.43926 0.73544 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.67246 0.98039 0.34492 1.00000
  Mn2 Mn 0.32754 0.01961 0.65508 1.00000
  Te1 Te 0.20267 0.18411 0.40535 1.00000
  Te2 Te 0.79733 0.81589 0.59465 1.00000
  Te3 Te 0.51406 0.75108 0.02811 1.00000
  Te4 Te 0.48594 0.24892 0.97189 1.00000
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