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CsSn2As3

Alexandria ALEX

Alex-ID: agm005689550 · Space group: Cmcm (#63)

Basic Information

Formula
CsSn2As3
Alex-ID
agm005689550
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
420.83
ų
Cell a
7.1336
Å
Cell b
6.5381
Å
Cell c
9.5969
Å
α angle
109.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSn2As3
Cs
2.00 · 16.7%
Sn
4.00 · 33.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.2320
eV/atom
Corrected total energy
-48.4049
eV
Raw total energy
-48.4049
eV

Electronic Structure

Indirect band gap
0.2885
eV
Direct band gap
0.6221
eV
DOS at Fermi level
0.5274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2115_spg63

Decomposition

Cs4Sn23 Sn4As3 Cs3As7

Computed at

2023-08-07 05:16:28.814315

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: agm005689550).

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 agm005689550
data_agm005689550
_cell_length_a     7.13361
_cell_length_b     6.53809
_cell_length_c     9.59692
_cell_angle_alpha  109.91555
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       420.83369
_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 0.75000 0.29773 0.59546 1.00000
  Cs2 Cs 0.25000 0.70227 0.40454 1.00000
  Sn1 Sn 0.50000 0.25456 1.00000 1.00000
  Sn2 Sn 0.50000 0.74544 0.00000 1.00000
  Sn3 Sn 0.00000 0.74544 0.00000 1.00000
  Sn4 Sn 0.00000 0.25456 1.00000 1.00000
  As1 As 0.25000 0.55638 0.75390 1.00000
  As2 As 0.75000 0.44362 0.24610 1.00000
  As3 As 0.75000 0.80248 0.24610 1.00000
  As4 As 0.25000 0.19752 0.75390 1.00000
  As5 As 0.25000 0.08057 0.16114 1.00000
  As6 As 0.75000 0.91943 0.83886 1.00000
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