Navigation

HEAS Data Platform · Materials Science Database

Ca5CdSn3

Alexandria ALEX

Alex-ID: agm003567115 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ca5CdSn3
Alex-ID
agm003567115
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
532.86
ų
Cell a
6.8397
Å
Cell b
9.4845
Å
Cell c
9.4847
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5CdSn3
Ca
10.00 · 55.6%
Cd
2.00 · 11.1%
Sn
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.5725
eV/atom
Corrected total energy
-56.1892
eV
Raw total energy
-56.1892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
12.2523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Ca2CdSn Ca2Sn CaSn

Computed at

2022-03-24 18:58:20.062613

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: agm003567115).

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 agm003567115
data_agm003567115
_cell_length_a     6.83974
_cell_length_b     9.48455
_cell_length_c     9.48474
_cell_angle_alpha  119.99933
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       532.86218
_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 0.66667 0.33334 1.00000
  Ca2 Ca 0.50000 0.33333 0.66666 1.00000
  Ca3 Ca 0.00000 0.33333 0.66666 1.00000
  Ca4 Ca 0.50000 0.66667 0.33334 1.00000
  Ca5 Ca 0.75000 0.71000 0.71001 1.00000
  Ca6 Ca 0.75000 1.00000 0.28999 1.00000
  Ca7 Ca 0.75000 0.28999 0.00000 1.00000
  Ca8 Ca 0.25000 0.29000 0.28999 1.00000
  Ca9 Ca 0.25000 0.00000 0.71001 1.00000
  Ca10 Ca 0.25000 0.71001 1.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75000 0.37239 0.37240 1.00000
  Sn2 Sn 0.75000 1.00000 0.62760 1.00000
  Sn3 Sn 0.75000 0.62759 1.00000 1.00000
  Sn4 Sn 0.25000 0.62761 0.62760 1.00000
  Sn5 Sn 0.25000 0.00000 0.37240 1.00000
  Sn6 Sn 0.25000 0.37241 0.00000 1.00000
Get direct link