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CsYCdSe3

Alexandria ALEX

Alex-ID: agm005023946 · Space group: P2_1/m (#11)

Basic Information

Formula
CsYCdSe3
Alex-ID
agm005023946
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
409.70
ų
Cell a
4.3108
Å
Cell b
9.5778
Å
Cell c
10.6269
Å
α angle
110.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsYCdSe3
Cs
2.00 · 16.7%
Y
2.00 · 16.7%
Cd
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-1.3575
eV/atom
Corrected total energy
-53.7195
eV
Raw total energy
-53.7195
eV

Electronic Structure

Indirect band gap
1.9203
eV
Direct band gap
1.9203
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

CsYCdSe3

Computed at

2022-07-09 18:40:04.478833

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: agm005023946).

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 agm005023946
data_agm005023946
_cell_length_a     4.31078
_cell_length_b     9.57783
_cell_length_c     10.62692
_cell_angle_alpha  110.97038
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       409.70159
_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 0.22137 0.24321 1.00000
  Cs2 Cs 0.75000 0.77863 0.75679 1.00000
  Y1 Y 0.25000 0.66811 0.13226 1.00000
  Y2 Y 0.75000 0.33189 0.86774 1.00000
  Cd1 Cd 0.25000 0.08383 0.61336 1.00000
  Cd2 Cd 0.75000 0.91617 0.38664 1.00000
  Se1 Se 0.75000 0.87573 0.12969 1.00000
  Se2 Se 0.25000 0.12427 0.87031 1.00000
  Se3 Se 0.25000 0.78177 0.44759 1.00000
  Se4 Se 0.75000 0.21823 0.55241 1.00000
  Se5 Se 0.75000 0.47527 0.14961 1.00000
  Se6 Se 0.25000 0.52473 0.85039 1.00000
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