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CsY2Ag3Te5

Alexandria ALEX

Alex-ID: agm020015848 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CsY2Ag3Te5
Alex-ID
agm020015848
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
705.13
ų
Cell a
4.5830
Å
Cell b
18.6534
Å
Cell c
8.5619
Å
α angle
90.00
°
β angle
105.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsY2Ag3Te5
Cs
2.00 · 9.1%
Y
4.00 · 18.2%
Ag
6.00 · 27.3%
Te
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8934
eV/atom
Corrected total energy
-95.7443
eV
Raw total energy
-95.7443
eV

Electronic Structure

Indirect band gap
1.0603
eV
Direct band gap
1.1001
eV
DOS at Fermi level
-0.0040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5_8_spg63

Decomposition

CsY2Ag3Te5

Computed at

2025-02-03 09:25:24

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: agm020015848).

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 agm020015848
data_agm020015848
_cell_length_a     4.58304
_cell_length_b     18.65339
_cell_length_c     8.56195
_cell_angle_alpha  90.00000
_cell_angle_beta   105.56012
_cell_angle_gamma  90.00000
_cell_volume       705.12812
_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 0.94332 0.75000 0.88448 1.00000
  Cs2 Cs 0.05668 0.25000 0.11552 1.00000
  Y1 Y 0.80794 0.09373 0.61735 1.00000
  Y2 Y 0.19206 0.90627 0.38265 1.00000
  Y3 Y 0.80794 0.40627 0.61735 1.00000
  Y4 Y 0.19206 0.59373 0.38265 1.00000
  Ag1 Ag 0.65994 0.75000 0.31817 1.00000
  Ag2 Ag 0.34006 0.25000 0.68183 1.00000
  Ag3 Ag 0.41730 0.53460 0.83224 1.00000
  Ag4 Ag 0.58270 0.46540 0.16776 1.00000
  Ag5 Ag 0.41730 0.96540 0.83224 1.00000
  Ag6 Ag 0.58270 0.03460 0.16776 1.00000
  Te1 Te 0.43460 0.11804 0.87062 1.00000
  Te2 Te 0.56540 0.88196 0.12938 1.00000
  Te3 Te 0.43460 0.38196 0.87062 1.00000
  Te4 Te 0.56540 0.61804 0.12938 1.00000
  Te5 Te 0.82264 0.57179 0.64398 1.00000
  Te6 Te 0.17736 0.42821 0.35602 1.00000
  Te7 Te 0.82264 0.92821 0.64398 1.00000
  Te8 Te 0.17736 0.07179 0.35602 1.00000
  Te9 Te 0.25564 0.75000 0.50901 1.00000
  Te10 Te 0.74436 0.25000 0.49099 1.00000
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