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Cs2Ca3Sn2

Alexandria ALEX

Alex-ID: agm011248095 · Space group: Immm (#71)

Basic Information

Formula
Cs2Ca3Sn2
Alex-ID
agm011248095
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
365.06
ų
Cell a
11.4448
Å
Cell b
11.4448
Å
Cell c
7.2856
Å
α angle
71.49
°
β angle
71.49
°
γ angle
23.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ca3Sn2
Cs
2.00 · 28.6%
Ca
3.00 · 42.9%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1927
eV/atom
Formation energy
-0.2735
eV/atom
Corrected total energy
-17.6390
eV
Raw total energy
-17.6390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
4.8941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

Ca2Sn Cs CsSn

Computed at

2024-03-10 05:49:02.245375

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: agm011248095).

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 agm011248095
data_agm011248095
_cell_length_a     11.44480
_cell_length_b     11.44480
_cell_length_c     7.28558
_cell_angle_alpha  71.49463
_cell_angle_beta   71.49463
_cell_angle_gamma  23.85465
_cell_volume       365.06147
_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 0.17518 0.17518 0.82551 1.00000
  Cs2 Cs 0.82482 0.82482 0.17449 1.00000
  Ca1 Ca 0.58199 0.58199 0.41843 1.00000
  Ca2 Ca 0.41801 0.41801 0.58157 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00008 0.00008 0.29076 1.00000
  Sn2 Sn 0.99992 0.99992 0.70924 1.00000
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