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Ca2In3Sn

Alexandria ALEX

Alex-ID: agm017186442 · Space group: Cm (#8)

Basic Information

Formula
Ca2In3Sn
Alex-ID
agm017186442
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
168.57
ų
Cell a
6.3302
Å
Cell b
6.3302
Å
Cell c
7.5147
Å
α angle
55.28
°
β angle
124.72
°
γ angle
134.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2In3Sn
Ca
2.00 · 33.3%
In
3.00 · 50.0%
Sn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.3935
eV/atom
Corrected total energy
-18.6771
eV
Raw total energy
-18.6771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

CaIn2 CaIn2Sn CaSn

Computed at

2025-04-13 15:20:13

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: agm017186442).

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 agm017186442
data_agm017186442
_cell_length_a     6.33024
_cell_length_b     6.33024
_cell_length_c     7.51467
_cell_angle_alpha  55.28215
_cell_angle_beta   124.71785
_cell_angle_gamma  134.64066
_cell_volume       168.57057
_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 0.44732 0.55268 0.69628 1.00000
  Ca2 Ca 0.54964 0.45036 0.30242 1.00000
  In1 In 0.16354 0.83646 0.69282 1.00000
  In2 In 0.15454 0.84546 0.08884 1.00000
  In3 In 0.83763 0.16237 0.90386 1.00000
  Sn1 Sn 0.84040 0.15960 0.31577 1.00000
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