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CsPa2(AgTe3)2

Alexandria ALEX

Alex-ID: agm004576012 · Space group: P-1 (#2)

Basic Information

Formula
CsPa2(AgTe3)2
Alex-ID
agm004576012
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
436.74
ų
Cell a
8.2198
Å
Cell b
8.9869
Å
Cell c
9.0006
Å
α angle
124.62
°
β angle
91.97
°
γ angle
59.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPa2(AgTe3)2
Cs
1.00 · 9.1%
Pa
2.00 · 18.2%
Ag
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-0.6156
eV/atom
Corrected total energy
-51.1784
eV
Raw total energy
-51.1784
eV

Electronic Structure

Indirect band gap
0.0025
eV
Direct band gap
0.0132
eV
DOS at Fermi level
7.6172
Total magnetisation
1.0701
μB

Additional Information

Prototype ID

AB2C2D6_247_spg2

Decomposition

CsPa2Te5 PaAg7Te6 CsAg3Te2 Ag

Computed at

2022-06-23 05:25:43.907024

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: agm004576012).

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 agm004576012
data_agm004576012
_cell_length_a     8.21977
_cell_length_b     8.98688
_cell_length_c     9.00063
_cell_angle_alpha  124.62118
_cell_angle_beta   91.97325
_cell_angle_gamma  59.03873
_cell_volume       436.74048
_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 0.50000 0.00000 0.50000 1.00000
  Pa1 Pa 0.83878 0.32788 0.84011 1.00000
  Pa2 Pa 0.16122 0.67212 0.15989 1.00000
  Ag1 Ag 0.17482 0.74821 0.81231 1.00000
  Ag2 Ag 0.82518 0.25179 0.18769 1.00000
  Te1 Te 0.40576 0.77816 0.04215 1.00000
  Te2 Te 0.01904 0.41400 0.15714 1.00000
  Te3 Te 0.19438 0.81866 0.55675 1.00000
  Te4 Te 0.98096 0.58600 0.84286 1.00000
  Te5 Te 0.80562 0.18134 0.44325 1.00000
  Te6 Te 0.59424 0.22184 0.95785 1.00000
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