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Ca(SiSn)2

Alexandria ALEX

Alex-ID: agm002945263 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca(SiSn)2
Alex-ID
agm002945263
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
121.10
ų
Cell a
5.2480
Å
Cell b
5.2480
Å
Cell c
5.7535
Å
α angle
62.87
°
β angle
62.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SiSn)2
Ca
1.00 · 20.0%
Si
2.00 · 40.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2532
eV/atom
Formation energy
-0.0299
eV/atom
Corrected total energy
-21.0034
eV
Raw total energy
-21.0034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

CaSn3 Si CaSn

Computed at

2016-12-02 19:28:19

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: agm002945263).

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 agm002945263
data_agm002945263
_cell_length_a     5.24800
_cell_length_b     5.24800
_cell_length_c     5.75351
_cell_angle_alpha  62.86623
_cell_angle_beta   62.86623
_cell_angle_gamma  90.00000
_cell_volume       121.09528
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.36334 0.36334 0.27333 1.00000
  Si2 Si 0.63666 0.63666 0.72667 1.00000
  Sn1 Sn 0.75000 0.25000 0.50000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
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