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Cs(SnAs)2

Alexandria ALEX

Alex-ID: agm002909786 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs(SnAs)2
Alex-ID
agm002909786
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.58
ų
Cell a
5.1874
Å
Cell b
5.1874
Å
Cell c
7.0365
Å
α angle
68.37
°
β angle
68.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(SnAs)2
Cs
1.00 · 20.0%
As
2.00 · 40.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-0.1855
eV/atom
Corrected total energy
-19.0885
eV
Raw total energy
-19.0885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Cs4Sn23 Sn4As3 Cs3As7

Computed at

2017-01-11 23:51:33

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: agm002909786).

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 agm002909786
data_agm002909786
_cell_length_a     5.18738
_cell_length_b     5.18738
_cell_length_c     7.03646
_cell_angle_alpha  68.37024
_cell_angle_beta   68.37024
_cell_angle_gamma  90.00000
_cell_volume       161.58209
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75000 0.25000 0.50000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.34829 0.34829 0.30342 1.00000
  Sn2 Sn 0.65171 0.65171 0.69658 1.00000
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