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Ca4Cu(SnGe)2

Alexandria ALEX

Alex-ID: agm004564708 · Space group: C2/m (#12)

Basic Information

Formula
Ca4Cu(SnGe)2
Alex-ID
agm004564708
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.24
ų
Cell a
5.8645
Å
Cell b
6.7475
Å
Cell c
6.7475
Å
α angle
63.56
°
β angle
78.35
°
γ angle
78.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Cu(SnGe)2
Ca
4.00 · 44.4%
Cu
1.00 · 11.1%
Sn
2.00 · 22.2%
Ge
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2064
eV/atom
Formation energy
-0.3844
eV/atom
Corrected total energy
-32.8685
eV
Raw total energy
-32.8685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_90_spg12

Decomposition

Ca3CuSn3 Ca3CuGe3 CaSn

Computed at

2022-06-19 10:48:11.302770

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: agm004564708).

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 agm004564708
data_agm004564708
_cell_length_a     5.86452
_cell_length_b     6.74751
_cell_length_c     6.74751
_cell_angle_alpha  63.56310
_cell_angle_beta   78.34889
_cell_angle_gamma  78.34889
_cell_volume       232.23808
_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 0.25032 0.62234 0.12966 1.00000
  Ca2 Ca 0.74968 0.87034 0.37766 1.00000
  Ca3 Ca 0.74968 0.37766 0.87034 1.00000
  Ca4 Ca 0.25032 0.12966 0.62234 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.24429 0.62964 0.62964 1.00000
  Sn2 Sn 0.75571 0.37036 0.37036 1.00000
  Ge1 Ge 0.17343 0.15840 0.15840 1.00000
  Ge2 Ge 0.82657 0.84160 0.84160 1.00000
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