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Ca2Zn2Cu15

Alexandria ALEX

Alex-ID: agm003301635 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca2Zn2Cu15
Alex-ID
agm003301635
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
271.68
ų
Cell a
6.5224
Å
Cell b
6.5224
Å
Cell c
6.5224
Å
α angle
82.97
°
β angle
82.97
°
γ angle
82.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn2Cu15
Ca
2.00 · 10.5%
Zn
2.00 · 10.5%
Cu
15.00 · 78.9%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.0489
eV/atom
Corrected total energy
-69.8890
eV
Raw total energy
-69.8890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

CaZn2Cu3 CaCu5 Cu

Computed at

2022-01-17 22:06:36.041631

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: agm003301635).

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 agm003301635
data_agm003301635
_cell_length_a     6.52235
_cell_length_b     6.52235
_cell_length_c     6.52235
_cell_angle_alpha  82.96865
_cell_angle_beta   82.96865
_cell_angle_gamma  82.96865
_cell_volume       271.67991
_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 0.34682 0.34682 0.34682 1.00000
  Ca2 Ca 0.65318 0.65318 0.65318 1.00000
  Zn1 Zn 0.10048 0.10048 0.10048 1.00000
  Zn2 Zn 0.89952 0.89952 0.89952 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.00000 0.70157 0.29843 1.00000
  Cu5 Cu 0.70157 0.29843 0.00000 1.00000
  Cu6 Cu 0.29843 0.00000 0.70157 1.00000
  Cu7 Cu 0.29843 0.70157 0.00000 1.00000
  Cu8 Cu 0.70157 0.00000 0.29843 1.00000
  Cu9 Cu 0.00000 0.29843 0.70157 1.00000
  Cu10 Cu 0.15286 0.65701 0.65701 1.00000
  Cu11 Cu 0.65701 0.65701 0.15286 1.00000
  Cu12 Cu 0.65701 0.15286 0.65701 1.00000
  Cu13 Cu 0.84714 0.34299 0.34299 1.00000
  Cu14 Cu 0.34299 0.34299 0.84714 1.00000
  Cu15 Cu 0.34299 0.84714 0.34299 1.00000
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