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CsY2Ag3Se5

Alexandria ALEX

Alex-ID: agm019983249 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CsY2Ag3Se5
Alex-ID
agm019983249
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
595.67
ų
Cell a
8.1175
Å
Cell b
8.1175
Å
Cell c
17.6045
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsY2Ag3Se5
Cs
2.00 · 9.1%
Y
4.00 · 18.2%
Ag
6.00 · 27.3%
Se
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1261
eV/atom
Corrected total energy
-104.3530
eV
Raw total energy
-104.3530
eV

Electronic Structure

Indirect band gap
1.1159
eV
Direct band gap
1.1159
eV
DOS at Fermi level
-0.0045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5_8_spg63

Decomposition

CsY2Ag3Se5

Computed at

2024-11-01 06:23:50.972799

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: agm019983249).

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 agm019983249
data_agm019983249
_cell_length_a     8.11755
_cell_length_b     8.11755
_cell_length_c     17.60448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.10327
_cell_volume       595.67176
_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 0.56164 0.43836 0.75000 1.00000
  Cs2 Cs 0.43836 0.56164 0.25000 1.00000
  Y1 Y 0.69298 0.30702 0.40494 1.00000
  Y2 Y 0.30702 0.69298 0.59506 1.00000
  Y3 Y 0.69298 0.30702 0.09506 1.00000
  Y4 Y 0.30702 0.69298 0.90494 1.00000
  Ag1 Ag 0.84344 0.15656 0.75000 1.00000
  Ag2 Ag 0.15656 0.84344 0.25000 1.00000
  Ag3 Ag 0.08269 0.91731 0.95809 1.00000
  Ag4 Ag 0.91731 0.08269 0.04191 1.00000
  Ag5 Ag 0.08269 0.91731 0.54191 1.00000
  Ag6 Ag 0.91731 0.08269 0.45809 1.00000
  Se1 Se 0.06971 0.93029 0.38449 1.00000
  Se2 Se 0.93029 0.06971 0.61551 1.00000
  Se3 Se 0.06971 0.93029 0.11551 1.00000
  Se4 Se 0.93029 0.06971 0.88449 1.00000
  Se5 Se 0.68196 0.31804 0.93073 1.00000
  Se6 Se 0.31804 0.68196 0.06927 1.00000
  Se7 Se 0.68196 0.31804 0.56927 1.00000
  Se8 Se 0.31804 0.68196 0.43073 1.00000
  Se9 Se 0.24754 0.75246 0.75000 1.00000
  Se10 Se 0.75246 0.24754 0.25000 1.00000
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