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CsZnAs

Alexandria ALEX

Alex-ID: agm003152829 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsZnAs
Alex-ID
agm003152829
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
186.92
ų
Cell a
7.3642
Å
Cell b
4.3912
Å
Cell c
6.2168
Å
α angle
75.78
°
β angle
98.75
°
γ angle
78.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZnAs
Cs
2.00 · 33.3%
Zn
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1878
eV/atom
Formation energy
-0.2452
eV/atom
Corrected total energy
-15.0398
eV
Raw total energy
-15.0398
eV

Electronic Structure

Indirect band gap
0.2244
eV
Direct band gap
0.3504
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_791_spg5

Decomposition

CsZnAs

Computed at

2016-02-18 05:35:16

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: agm003152829).

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 agm003152829
data_agm003152829
_cell_length_a     7.36416
_cell_length_b     4.39122
_cell_length_c     6.21676
_cell_angle_alpha  75.77539
_cell_angle_beta   98.75318
_cell_angle_gamma  78.83205
_cell_volume       186.91574
_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 0.40117 0.83176 0.74345 1.00000
  Cs2 Cs 0.11396 0.38027 0.16474 1.00000
  Zn1 Zn 0.79612 0.13789 0.75178 1.00000
  Zn2 Zn 0.71886 0.07429 0.15588 1.00000
  As1 As 0.90355 0.66695 0.56294 1.00000
  As2 As 0.61171 0.54534 0.34512 1.00000
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