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CsV3Sn5

Alexandria ALEX

Alex-ID: agm072384367 · Space group: P6/mmm (#191)

Basic Information

Formula
CsV3Sn5
Alex-ID
agm072384367
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
257.34
ų
Cell a
5.3828
Å
Cell b
5.3828
Å
Cell c
10.2557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsV3Sn5
Cs
1.00 · 11.1%
V
3.00 · 33.3%
Sn
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.0862
eV/atom
Corrected total energy
-49.0019
eV
Raw total energy
-49.0019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.5494
Total magnetisation
-0.0066
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

V3Sn Cs4Sn23 CsSn

Computed at

2025-02-17 18:36:11

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: agm072384367).

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 agm072384367
data_agm072384367
_cell_length_a     5.38275
_cell_length_b     5.38275
_cell_length_c     10.25574
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       257.33945
_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
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.66667 0.33333 0.73357 1.00000
  Sn3 Sn 0.33333 0.66667 0.26643 1.00000
  Sn4 Sn 0.33333 0.66667 0.73357 1.00000
  Sn5 Sn 0.66667 0.33333 0.26643 1.00000
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