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Cs5Zr3Te8

Alexandria ALEX

Alex-ID: agm009409680 · Space group: R-3m (#166)

Basic Information

Formula
Cs5Zr3Te8
Alex-ID
agm009409680
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
644.14
ų
Cell a
10.2710
Å
Cell b
10.2710
Å
Cell c
10.2710
Å
α angle
53.20
°
β angle
53.20
°
γ angle
53.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Zr3Te8
Cs
5.00 · 31.3%
Zr
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-0.8858
eV/atom
Corrected total energy
-69.2328
eV
Raw total energy
-69.2328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2608
Total magnetisation
0.0048
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

Cs4ZrTe4 Cs(Zr3Te4)3 Cs2ZrTe3

Computed at

2024-04-24 21:21:23.254197

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: agm009409680).

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 agm009409680
data_agm009409680
_cell_length_a     10.27098
_cell_length_b     10.27098
_cell_length_c     10.27098
_cell_angle_alpha  53.20047
_cell_angle_beta   53.20047
_cell_angle_gamma  53.20047
_cell_volume       644.13713
_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 0.50000 0.00000 0.50000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.81723 0.24891 0.24891 1.00000
  Te2 Te 0.24891 0.81723 0.24891 1.00000
  Te3 Te 0.24891 0.24891 0.81723 1.00000
  Te4 Te 0.77230 0.77230 0.77230 1.00000
  Te5 Te 0.18277 0.75109 0.75109 1.00000
  Te6 Te 0.75109 0.18277 0.75109 1.00000
  Te7 Te 0.75109 0.75109 0.18277 1.00000
  Te8 Te 0.22770 0.22770 0.22770 1.00000
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