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CsZnTe

Alexandria ALEX

Alex-ID: agm002033342 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
CsZnTe
Alex-ID
agm002033342
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
245.90
ų
Cell a
4.3966
Å
Cell b
5.5089
Å
Cell c
10.1528
Å
α angle
90.00
°
β angle
90.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZnTe
Cs
2.00 · 33.3%
Zn
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1266
eV/atom
Formation energy
-0.6284
eV/atom
Corrected total energy
-14.3231
eV
Raw total energy
-14.3231
eV

Electronic Structure

Indirect band gap
0.5799
eV
Direct band gap
0.7199
eV
DOS at Fermi level
-0.0492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_134_spg47

Decomposition

Cs2ZnTe2 Zn

Computed at

2021-11-19 15:17:35

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: agm002033342).

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 agm002033342
data_agm002033342
_cell_length_a     4.39658
_cell_length_b     5.50893
_cell_length_c     10.15283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.25590
_cell_angle_gamma  90.00000
_cell_volume       245.90319
_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 0.50000 0.50000 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.50112 0.00000 0.62384 1.00000
  Zn2 Zn 0.49888 0.00000 0.37616 1.00000
  Te1 Te 0.99718 0.00000 0.22264 1.00000
  Te2 Te 0.00282 0.00000 0.77736 1.00000
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