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Ca2Cu3Sn2

Alexandria ALEX

Alex-ID: agm003312640 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Cu3Sn2
Alex-ID
agm003312640
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.39
ų
Cell a
4.3714
Å
Cell b
6.0298
Å
Cell c
6.7717
Å
α angle
114.91
°
β angle
90.00
°
γ angle
111.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cu3Sn2
Ca
2.00 · 28.6%
Cu
3.00 · 42.9%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.2971
eV/atom
Corrected total energy
-26.5689
eV
Raw total energy
-26.5689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

CaCuSn Cu

Computed at

2022-01-23 05:18:07.346400

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: agm003312640).

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 agm003312640
data_agm003312640
_cell_length_a     4.37138
_cell_length_b     6.02975
_cell_length_c     6.77174
_cell_angle_alpha  114.91293
_cell_angle_beta   90.00000
_cell_angle_gamma  111.25284
_cell_volume       148.39115
_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 0.85521 0.71043 0.24395 1.00000
  Ca2 Ca 0.14479 0.28957 0.75605 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.58177 0.16354 0.41737 1.00000
  Cu3 Cu 0.41823 0.83646 0.58263 1.00000
  Sn1 Sn 0.85570 0.71141 0.75245 1.00000
  Sn2 Sn 0.14430 0.28859 0.24755 1.00000
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