Navigation

HEAS Data Platform · Materials Science Database

Cs2KU2Te5

Alexandria ALEX

Alex-ID: agm005139432 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs2KU2Te5
Alex-ID
agm005139432
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
798.78
ų
Cell a
4.0491
Å
Cell b
14.0454
Å
Cell c
14.0454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KU2Te5
Cs
4.00 · 20.0%
K
2.00 · 10.0%
U
4.00 · 20.0%
Te
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-0.8244
eV/atom
Corrected total energy
-98.6875
eV
Raw total energy
-98.6875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2830
Total magnetisation
9.9828
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

K2UTe3 Cs2(UTe2)3 Cs3K(UTe3)2 U2Te

Computed at

2022-07-14 21:05:54.005743

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: agm005139432).

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 agm005139432
data_agm005139432
_cell_length_a     4.04910
_cell_length_b     14.04545
_cell_length_c     14.04545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       798.78434
_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
  Cs1 Cs 0.00000 0.68033 0.18033 1.00000
  Cs2 Cs 0.00000 0.31967 0.81967 1.00000
  Cs3 Cs 0.00000 0.18033 0.31967 1.00000
  Cs4 Cs 0.00000 0.81967 0.68033 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.12008 0.62008 1.00000
  U2 U 0.00000 0.87992 0.37992 1.00000
  U3 U 0.00000 0.62008 0.87992 1.00000
  U4 U 0.00000 0.37992 0.12008 1.00000
  Te1 Te 0.50000 0.22147 0.07086 1.00000
  Te2 Te 0.50000 0.77853 0.92914 1.00000
  Te3 Te 0.50000 0.07086 0.77853 1.00000
  Te4 Te 0.50000 0.72147 0.42914 1.00000
  Te5 Te 0.50000 0.92914 0.22147 1.00000
  Te6 Te 0.50000 0.27853 0.57086 1.00000
  Te7 Te 0.50000 0.57086 0.72147 1.00000
  Te8 Te 0.50000 0.42914 0.27853 1.00000
  Te9 Te 0.50000 0.50000 0.00000 1.00000
  Te10 Te 0.50000 0.00000 0.50000 1.00000
Get direct link