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Cs2CaSn2

Alexandria ALEX

Alex-ID: agm005507760 · Space group: P4/mbm (#127)

Basic Information

Formula
Cs2CaSn2
Alex-ID
agm005507760
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
469.15
ų
Cell a
8.5141
Å
Cell b
8.5141
Å
Cell c
6.4720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CaSn2
Cs
4.00 · 40.0%
Ca
2.00 · 20.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2898
eV/atom
Formation energy
-0.1018
eV/atom
Corrected total energy
-24.4592
eV
Raw total energy
-24.4592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
9.6614
Total magnetisation
2.2334
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Ca2Sn Cs CsSn

Computed at

2023-03-20 21:43:15.786779

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: agm005507760).

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 agm005507760
data_agm005507760
_cell_length_a     8.51409
_cell_length_b     8.51409
_cell_length_c     6.47199
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       469.15346
_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 0.67535 0.17535 0.50000 1.00000
  Cs2 Cs 0.82465 0.67535 0.50000 1.00000
  Cs3 Cs 0.32465 0.82465 0.50000 1.00000
  Cs4 Cs 0.17535 0.32465 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.88307 0.38307 0.00000 1.00000
  Sn2 Sn 0.61693 0.88307 0.00000 1.00000
  Sn3 Sn 0.11693 0.61693 0.00000 1.00000
  Sn4 Sn 0.38307 0.11693 0.00000 1.00000
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