Navigation

HEAS Data Platform · Materials Science Database

Cs2ZnAs

Alexandria ALEX

Alex-ID: agm005692798 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Cs2ZnAs
Alex-ID
agm005692798
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
443.98
ų
Cell a
7.7234
Å
Cell b
5.4099
Å
Cell c
11.3119
Å
α angle
90.00
°
β angle
110.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZnAs
Cs
4.00 · 50.0%
Zn
2.00 · 25.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-0.2708
eV/atom
Corrected total energy
-17.4475
eV
Raw total energy
-17.4475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
3.4237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9504_spg11

Decomposition

Cs4ZnAs2 Zn

Computed at

2023-07-13 19:10:27.850302

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: agm005692798).

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 agm005692798
data_agm005692798
_cell_length_a     7.72335
_cell_length_b     5.40985
_cell_length_c     11.31193
_cell_angle_alpha  89.99998
_cell_angle_beta   110.05280
_cell_angle_gamma  90.00002
_cell_volume       443.98483
_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 0.30026 0.25000 0.64045 1.00000
  Cs2 Cs 0.69974 0.75000 0.35955 1.00000
  Cs3 Cs 0.91801 0.25000 0.84096 1.00000
  Cs4 Cs 0.08199 0.75000 0.15904 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  As1 As 0.74697 0.25000 0.12561 1.00000
  As2 As 0.25303 0.75000 0.87439 1.00000
Get direct link