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Cs(ZrTe)2

Alexandria ALEX

Alex-ID: agm002952046 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs(ZrTe)2
Alex-ID
agm002952046
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.81
ų
Cell a
4.3563
Å
Cell b
4.3563
Å
Cell c
9.3143
Å
α angle
76.48
°
β angle
76.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(ZrTe)2
Cs
1.00 · 20.0%
Te
2.00 · 40.0%
Zr
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
-0.7309
eV/atom
Corrected total energy
-27.8908
eV
Raw total energy
-27.8908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.2959
Total magnetisation
1.1756
μB

Additional Information

Prototype ID

AB2C2_12_spg139

Decomposition

Zr3Te Zr5Te4 Cs2Te

Computed at

2017-08-22 18:55:31

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: agm002952046).

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 agm002952046
data_agm002952046
_cell_length_a     4.35627
_cell_length_b     4.35627
_cell_length_c     9.31431
_cell_angle_alpha  76.47626
_cell_angle_beta   76.47626
_cell_angle_gamma  90.00000
_cell_volume       166.81274
_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
  Te1 Te 0.36577 0.36577 0.26845 1.00000
  Te2 Te 0.63423 0.63423 0.73155 1.00000
  Zr1 Zr 0.75000 0.25000 0.50000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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