Navigation

HEAS Data Platform · Materials Science Database

CsYCuSe3

Alexandria ALEX

Alex-ID: agm002147288 · Space group: Cmcm (#63)

Basic Information

Formula
CsYCuSe3
Alex-ID
agm002147288
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
361.02
ų
Cell a
4.0846
Å
Cell b
8.3722
Å
Cell c
10.8861
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsYCuSe3
Cs
2.00 · 16.7%
Y
2.00 · 16.7%
Cu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-1.1852
eV/atom
Corrected total energy
-58.1249
eV
Raw total energy
-58.1249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
14.4041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

CsYSe2 CsSe2 Cs3Y7Se12 Cs(CuSe)3

Computed at

2023-03-25 09:29:29.380174

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: agm002147288).

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 agm002147288
data_agm002147288
_cell_length_a     4.08463
_cell_length_b     8.37223
_cell_length_c     10.88607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.12313
_cell_volume       361.02300
_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 0.25736 0.51531 0.25000 1.00000
  Cs2 Cs 0.74264 0.48469 0.75000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.46487 0.93097 0.75000 1.00000
  Cu2 Cu 0.53513 0.06903 0.25000 1.00000
  Se1 Se 0.38334 0.76681 0.56267 1.00000
  Se2 Se 0.61666 0.23319 0.43733 1.00000
  Se3 Se 0.94652 0.89232 0.25000 1.00000
  Se4 Se 0.05348 0.10768 0.75000 1.00000
  Se5 Se 0.38334 0.76681 0.93733 1.00000
  Se6 Se 0.61666 0.23319 0.06267 1.00000
Get direct link