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Ca3(CuSn2)2

Alexandria ALEX

Alex-ID: agm005604171 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(CuSn2)2
Alex-ID
agm005604171
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.84
ų
Cell a
4.4683
Å
Cell b
6.2384
Å
Cell c
9.9687
Å
α angle
59.32
°
β angle
77.05
°
γ angle
69.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(CuSn2)2
Ca
3.00 · 33.3%
Cu
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.4555
eV/atom
Corrected total energy
-34.4366
eV
Raw total energy
-34.4366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
3.7659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_506_spg12

Decomposition

Ca(CuSn)2 Ca6Cu2Sn7

Computed at

2023-06-26 19:49:42.805335

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: agm005604171).

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 agm005604171
data_agm005604171
_cell_length_a     4.46831
_cell_length_b     6.23837
_cell_length_c     9.96871
_cell_angle_alpha  59.32425
_cell_angle_beta   77.04908
_cell_angle_gamma  69.01456
_cell_volume       222.84473
_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 0.38516 0.52646 0.70321 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.61484 0.47354 0.29679 1.00000
  Cu1 Cu 0.28052 0.02968 0.40929 1.00000
  Cu2 Cu 0.71948 0.97032 0.59071 1.00000
  Sn1 Sn 0.29489 0.31673 0.09349 1.00000
  Sn2 Sn 0.70511 0.68327 0.90651 1.00000
  Sn3 Sn 0.08823 0.20671 0.61683 1.00000
  Sn4 Sn 0.91177 0.79329 0.38317 1.00000
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