Navigation

HEAS Data Platform · Materials Science Database

Cs3ZrU3Te8

Alexandria ALEX

Alex-ID: agm004699752 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs3ZrU3Te8
Alex-ID
agm004699752
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
617.01
ų
Cell a
8.7728
Å
Cell b
8.7725
Å
Cell c
10.5533
Å
α angle
114.56
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3ZrU3Te8
Cs
3.00 · 20.0%
Zr
1.00 · 6.7%
U
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.8612
eV/atom
Corrected total energy
-83.0326
eV
Raw total energy
-83.0326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
19.7636
Total magnetisation
9.0111
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Cs(Zr3Te4)3 Cs2ZrTe3 Cs2(UTe2)3 U2Te

Computed at

2023-02-22 20:35:10.595785

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: agm004699752).

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 agm004699752
data_agm004699752
_cell_length_a     8.77278
_cell_length_b     8.77249
_cell_length_c     10.55333
_cell_angle_alpha  114.56468
_cell_angle_beta   90.00137
_cell_angle_gamma  120.00122
_cell_volume       617.01121
_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 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.26812 0.53620 0.30441 1.00000
  Te2 Te 0.73188 0.46380 0.69559 1.00000
  Te3 Te 0.77655 0.55314 0.31255 1.00000
  Te4 Te 0.22345 0.44686 0.68745 1.00000
  Te5 Te 0.77659 0.03589 0.31258 1.00000
  Te6 Te 0.22341 0.96411 0.68742 1.00000
  Te7 Te 0.25931 0.03592 0.31258 1.00000
  Te8 Te 0.74069 0.96408 0.68742 1.00000
Get direct link