Navigation

HEAS Data Platform · Materials Science Database

CsYZnSe3

Alexandria ALEX

Alex-ID: agm005023976 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsYZnSe3
Alex-ID
agm005023976
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
390.52
ų
Cell a
4.1897
Å
Cell b
9.7390
Å
Cell c
10.3025
Å
α angle
111.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsYZnSe3
Cs
2.00 · 16.7%
Y
2.00 · 16.7%
Zn
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-1.4034
eV/atom
Corrected total energy
-54.9802
eV
Raw total energy
-54.9802
eV

Electronic Structure

Indirect band gap
2.1971
eV
Direct band gap
2.1971
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

CsYZnSe3

Computed at

2022-07-07 20:32:13.625038

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: agm005023976).

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 agm005023976
data_agm005023976
_cell_length_a     4.18966
_cell_length_b     9.73897
_cell_length_c     10.30252
_cell_angle_alpha  111.72473
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.51572
_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 0.25000 0.21615 0.24317 1.00000
  Cs2 Cs 0.75000 0.78385 0.75683 1.00000
  Y1 Y 0.25000 0.66835 0.13780 1.00000
  Y2 Y 0.75000 0.33165 0.86220 1.00000
  Zn1 Zn 0.25000 0.08303 0.61011 1.00000
  Zn2 Zn 0.75000 0.91697 0.38989 1.00000
  Se1 Se 0.75000 0.87663 0.14183 1.00000
  Se2 Se 0.25000 0.12337 0.85817 1.00000
  Se3 Se 0.25000 0.80748 0.45612 1.00000
  Se4 Se 0.75000 0.19252 0.54388 1.00000
  Se5 Se 0.75000 0.47538 0.15642 1.00000
  Se6 Se 0.25000 0.52462 0.84358 1.00000
Get direct link