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CsCa2Sn

Alexandria ALEX

Alex-ID: agm002810730 · Space group: I4_1/amd (#141)

Basic Information

Formula
CsCa2Sn
Alex-ID
agm002810730
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
546.93
ų
Cell a
7.6314
Å
Cell b
7.6314
Å
Cell c
10.8313
Å
α angle
69.37
°
β angle
69.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCa2Sn
Cs
2.00 · 25.0%
Ca
4.00 · 50.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5719
eV/atom
Formation energy
0.0825
eV/atom
Corrected total energy
-17.0671
eV
Raw total energy
-17.0671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Ca2Sn Cs

Computed at

2016-10-28 17:34:44

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: agm002810730).

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 agm002810730
data_agm002810730
_cell_length_a     7.63138
_cell_length_b     7.63138
_cell_length_c     10.83127
_cell_angle_alpha  69.37287
_cell_angle_beta   69.37287
_cell_angle_gamma  90.00000
_cell_volume       546.93304
_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
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.37704 0.12500 0.25000 1.00000
  Ca2 Ca 0.37296 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.62296 0.75000 1.00000
  Ca4 Ca 0.87500 0.62704 0.75000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
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