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Ca3Cu4Sn7

Alexandria ALEX

Alex-ID: agm005698233 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Cu4Sn7
Alex-ID
agm005698233
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.63
ų
Cell a
4.4072
Å
Cell b
8.7831
Å
Cell c
9.2877
Å
α angle
69.56
°
β angle
76.28
°
γ angle
75.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cu4Sn7
Ca
3.00 · 21.4%
Cu
4.00 · 28.6%
Sn
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.2871
eV/atom
Corrected total energy
-54.6848
eV
Raw total energy
-54.6848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
4.2182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ca(CuSn)2 CaSn3

Computed at

2023-06-29 16:37:25.253171

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: agm005698233).

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 agm005698233
data_agm005698233
_cell_length_a     4.40716
_cell_length_b     8.78308
_cell_length_c     9.28773
_cell_angle_alpha  69.55962
_cell_angle_beta   76.27530
_cell_angle_gamma  75.46987
_cell_volume       321.63428
_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 0.32063 0.17326 0.18548 1.00000
  Ca2 Ca 0.67937 0.82674 0.81452 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.65541 0.46160 0.22758 1.00000
  Cu2 Cu 0.34459 0.53840 0.77242 1.00000
  Cu3 Cu 0.87160 0.89497 0.36184 1.00000
  Cu4 Cu 0.12840 0.10503 0.63816 1.00000
  Sn1 Sn 0.31132 0.82482 0.55255 1.00000
  Sn2 Sn 0.50634 0.23079 0.75653 1.00000
  Sn3 Sn 0.82971 0.40795 0.93264 1.00000
  Sn4 Sn 0.68868 0.17518 0.44745 1.00000
  Sn5 Sn 0.17029 0.59205 0.06736 1.00000
  Sn6 Sn 0.00000 0.00000 0.00000 1.00000
  Sn7 Sn 0.49366 0.76921 0.24347 1.00000
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