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Cs5(ZrTe3)2

Alexandria ALEX

Alex-ID: agm005673618 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs5(ZrTe3)2
Alex-ID
agm005673618
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,421.17
ų
Cell a
8.9592
Å
Cell b
8.9592
Å
Cell c
20.0114
Å
α angle
79.43
°
β angle
79.43
°
γ angle
65.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(ZrTe3)2
Cs
10.00 · 38.5%
Zr
4.00 · 15.4%
Te
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-1.0511
eV/atom
Corrected total energy
-107.7855
eV
Raw total energy
-107.7855
eV

Electronic Structure

Indirect band gap
0.6677
eV
Direct band gap
0.7115
eV
DOS at Fermi level
-0.4890
Total magnetisation
2.0012
μB

Additional Information

Prototype ID

A2B5C6_132_spg15

Decomposition

Cs4ZrTe4 Cs(Zr3Te4)3 Cs2ZrTe3

Computed at

2023-06-21 06:02:51.871623

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: agm005673618).

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 agm005673618
data_agm005673618
_cell_length_a     8.95925
_cell_length_b     8.95925
_cell_length_c     20.01143
_cell_angle_alpha  79.42573
_cell_angle_beta   79.42573
_cell_angle_gamma  65.02376
_cell_volume       1421.16966
_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 0.68524 0.20167 0.99870 1.00000
  Cs2 Cs 0.79833 0.31476 0.50130 1.00000
  Cs3 Cs 0.31476 0.79833 0.00130 1.00000
  Cs4 Cs 0.20167 0.68524 0.49870 1.00000
  Cs5 Cs 0.73674 0.94104 0.72784 1.00000
  Cs6 Cs 0.05896 0.26326 0.77216 1.00000
  Cs7 Cs 0.26326 0.05896 0.27216 1.00000
  Cs8 Cs 0.94104 0.73674 0.22784 1.00000
  Cs9 Cs 0.36821 0.63179 0.75000 1.00000
  Cs10 Cs 0.63179 0.36821 0.25000 1.00000
  Zr1 Zr 0.37169 0.08575 0.56867 1.00000
  Zr2 Zr 0.91425 0.62831 0.93133 1.00000
  Zr3 Zr 0.62831 0.91425 0.43133 1.00000
  Zr4 Zr 0.08575 0.37169 0.06867 1.00000
  Te1 Te 0.10734 0.00956 0.62761 1.00000
  Te2 Te 0.99044 0.89266 0.87239 1.00000
  Te3 Te 0.89266 0.99044 0.37239 1.00000
  Te4 Te 0.00956 0.10734 0.12761 1.00000
  Te5 Te 0.40521 0.31070 0.63605 1.00000
  Te6 Te 0.68930 0.59479 0.86395 1.00000
  Te7 Te 0.59479 0.68930 0.36395 1.00000
  Te8 Te 0.31070 0.40521 0.13605 1.00000
  Te9 Te 0.66171 0.78420 0.57071 1.00000
  Te10 Te 0.21580 0.33829 0.92929 1.00000
  Te11 Te 0.33829 0.21580 0.42929 1.00000
  Te12 Te 0.78420 0.66171 0.07071 1.00000
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