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CsAgSn

Alexandria ALEX

Alex-ID: agm003611331 · Space group: Cmmm (#65)

Basic Information

Formula
CsAgSn
Alex-ID
agm003611331
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
236.00
ų
Cell a
4.9253
Å
Cell b
4.9777
Å
Cell c
9.9425
Å
α angle
75.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAgSn
Cs
2.00 · 33.3%
Ag
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.1280
eV/atom
Corrected total energy
-16.1888
eV
Raw total energy
-16.1888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
3.6943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7876_spg65

Decomposition

Ag CsSn

Computed at

2022-03-06 01:27:51.275428

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: agm003611331).

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 agm003611331
data_agm003611331
_cell_length_a     4.92527
_cell_length_b     4.97768
_cell_length_c     9.94253
_cell_angle_alpha  75.51199
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99997
_cell_volume       236.00375
_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 0.62379 0.29735 0.76428 1.00000
  Cs2 Cs 0.62380 0.98048 0.39861 1.00000
  Ag1 Ag 0.62380 0.63913 0.08123 1.00000
  Ag2 Ag 0.12382 0.13897 0.08126 1.00000
  Sn1 Sn 0.12380 0.71761 0.92399 1.00000
  Sn2 Sn 0.12380 0.56040 0.23852 1.00000
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