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CsAgSnTe6

Alexandria ALEX

Alex-ID: agm005073005 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CsAgSnTe6
Alex-ID
agm005073005
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
690.83
ų
Cell a
10.7636
Å
Cell b
9.0801
Å
Cell c
9.9769
Å
α angle
117.07
°
β angle
122.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAgSnTe6
Cs
2.00 · 11.1%
Ag
2.00 · 11.1%
Sn
2.00 · 11.1%
Te
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1519
eV/atom
Formation energy
-0.1494
eV/atom
Corrected total energy
-55.8102
eV
Raw total energy
-55.8102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
8.0097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

Cs2Te5 CsAg3Te2 Te SnTe

Computed at

2022-08-06 06:40:06.314127

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: agm005073005).

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 agm005073005
data_agm005073005
_cell_length_a     10.76359
_cell_length_b     9.08006
_cell_length_c     9.97690
_cell_angle_alpha  117.06841
_cell_angle_beta   122.64452
_cell_angle_gamma  90.00000
_cell_volume       690.82841
_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 0.90265 0.65265 0.80531 1.00000
  Cs2 Cs 0.09735 0.34735 0.19469 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.36393 0.61393 0.72786 1.00000
  Te2 Te 0.83665 0.08665 0.67329 1.00000
  Te3 Te 0.83295 0.13538 0.24638 1.00000
  Te4 Te 0.41343 0.61099 0.24638 1.00000
  Te5 Te 0.41343 0.13538 0.24638 1.00000
  Te6 Te 0.83295 0.61099 0.24638 1.00000
  Te7 Te 0.63607 0.38607 0.27214 1.00000
  Te8 Te 0.16335 0.91335 0.32671 1.00000
  Te9 Te 0.16705 0.86462 0.75362 1.00000
  Te10 Te 0.58657 0.38901 0.75362 1.00000
  Te11 Te 0.58657 0.86462 0.75362 1.00000
  Te12 Te 0.16705 0.38901 0.75362 1.00000
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