Navigation

HEAS Data Platform · Materials Science Database

CsAgSn3

Alexandria ALEX

Alex-ID: agm005807173 · Space group: I4mm (#107)

Basic Information

Formula
CsAgSn3
Alex-ID
agm005807173
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
156.94
ų
Cell a
5.0244
Å
Cell b
5.0261
Å
Cell c
7.1626
Å
α angle
69.43
°
β angle
69.42
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAgSn3
Cs
1.00 · 20.0%
Ag
1.00 · 20.0%
Sn
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.1523
eV/atom
Corrected total energy
-16.4779
eV
Raw total energy
-16.4779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
1.8806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Cs3AgSn4 Cs4Sn23 Ag

Computed at

2023-07-07 12:52:32.759010

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: agm005807173).

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 agm005807173
data_agm005807173
_cell_length_a     5.02441
_cell_length_b     5.02611
_cell_length_c     7.16256
_cell_angle_alpha  69.42662
_cell_angle_beta   69.42368
_cell_angle_gamma  90.02659
_cell_volume       156.94490
_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 0.40142 0.20512 0.90243 1.00000
  Ag1 Ag 0.02622 0.82961 0.65234 1.00000
  Sn1 Sn 0.64509 0.94824 0.41565 1.00000
  Sn2 Sn 0.14469 0.44845 0.41573 1.00000
  Sn3 Sn 0.79035 0.59375 0.12499 1.00000
Get direct link