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K2UMnTe5

Alexandria ALEX

Alex-ID: agm005160688 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2UMnTe5
Alex-ID
agm005160688
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
681.60
ų
Cell a
4.4212
Å
Cell b
10.6761
Å
Cell c
14.7602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UMnTe5
K
4.00 · 22.2%
U
2.00 · 11.1%
Mn
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.6186
eV/atom
Corrected total energy
-87.8764
eV
Raw total energy
-87.8764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
11.5961
Total magnetisation
9.9917
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

K2UTe3 MnTe2

Computed at

2023-01-24 21:46:47.846377

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: agm005160688).

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 agm005160688
data_agm005160688
_cell_length_a     4.42119
_cell_length_b     10.67611
_cell_length_c     14.76023
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.95012
_cell_volume       681.60048
_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 0.88525 0.77049 0.83833 1.00000
  K2 K 0.13209 0.26418 0.69474 1.00000
  K3 K 0.11475 0.22951 0.33833 1.00000
  K4 K 0.86791 0.73582 0.19474 1.00000
  U1 U 0.80239 0.60478 0.52653 1.00000
  U2 U 0.19761 0.39522 0.02653 1.00000
  Mn1 Mn 0.57325 0.14650 0.91777 1.00000
  Mn2 Mn 0.42675 0.85350 0.41777 1.00000
  Te1 Te 0.33418 0.66837 0.01363 1.00000
  Te2 Te 0.69837 0.39675 0.88220 1.00000
  Te3 Te 0.50945 0.01891 0.77262 1.00000
  Te4 Te 0.31190 0.62380 0.66321 1.00000
  Te5 Te 0.94762 0.89525 0.51495 1.00000
  Te6 Te 0.66582 0.33163 0.51363 1.00000
  Te7 Te 0.30163 0.60325 0.38220 1.00000
  Te8 Te 0.49055 0.98109 0.27262 1.00000
  Te9 Te 0.68810 0.37620 0.16321 1.00000
  Te10 Te 0.05238 0.10475 0.01495 1.00000
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