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K2UZnTe5

Alexandria ALEX

Alex-ID: agm005160247 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2UZnTe5
Alex-ID
agm005160247
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
681.76
ų
Cell a
4.3037
Å
Cell b
10.7771
Å
Cell c
15.0010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UZnTe5
K
4.00 · 22.2%
U
2.00 · 11.1%
Zn
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.6551
eV/atom
Corrected total energy
-72.7504
eV
Raw total energy
-72.7504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1096
eV
DOS at Fermi level
7.8735
Total magnetisation
0.9938
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

K2UTe3 K2Te5 UTe3 ZnTe

Computed at

2023-01-09 12:01:36.496545

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: agm005160247).

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 agm005160247
data_agm005160247
_cell_length_a     4.30370
_cell_length_b     10.77713
_cell_length_c     15.00105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.51755
_cell_volume       681.76106
_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 0.87784 0.75569 0.82928 1.00000
  K2 K 0.12499 0.24997 0.69001 1.00000
  K3 K 0.12216 0.24431 0.32928 1.00000
  K4 K 0.87501 0.75003 0.19001 1.00000
  U1 U 0.80052 0.60104 0.51971 1.00000
  U2 U 0.19948 0.39896 0.01971 1.00000
  Zn1 Zn 0.57119 0.14238 0.92587 1.00000
  Zn2 Zn 0.42881 0.85762 0.42587 1.00000
  Te1 Te 0.33392 0.66785 0.01027 1.00000
  Te2 Te 0.69804 0.39607 0.87785 1.00000
  Te3 Te 0.50677 0.01355 0.77974 1.00000
  Te4 Te 0.30113 0.60227 0.65710 1.00000
  Te5 Te 0.94104 0.88207 0.53413 1.00000
  Te6 Te 0.66608 0.33215 0.51027 1.00000
  Te7 Te 0.30196 0.60393 0.37785 1.00000
  Te8 Te 0.49323 0.98645 0.27974 1.00000
  Te9 Te 0.69887 0.39773 0.15710 1.00000
  Te10 Te 0.05896 0.11793 0.03413 1.00000
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