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Ca3Zn3Cu8

Alexandria ALEX

Alex-ID: agm005695178 · Space group: Immm (#71)

Basic Information

Formula
Ca3Zn3Cu8
Alex-ID
agm005695178
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.96
ų
Cell a
4.2674
Å
Cell b
7.9681
Å
Cell c
7.9681
Å
α angle
68.14
°
β angle
74.47
°
γ angle
74.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Zn3Cu8
Ca
3.00 · 21.4%
Zn
3.00 · 21.4%
Cu
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.0974
eV/atom
Corrected total energy
-44.4836
eV
Raw total energy
-44.4836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0554
eV
DOS at Fermi level
3.7208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

CaZn2Cu3 Ca3(ZnCu2)2 CaCu5

Computed at

2023-06-29 09:33:54.809996

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: agm005695178).

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 agm005695178
data_agm005695178
_cell_length_a     4.26743
_cell_length_b     7.96814
_cell_length_c     7.96814
_cell_angle_alpha  68.14119
_cell_angle_beta   74.46774
_cell_angle_gamma  74.46775
_cell_volume       237.96255
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.80196 0.19804 0.19804 1.00000
  Ca3 Ca 0.19804 0.80196 0.80196 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 1.00000 0.77757 0.22243 1.00000
  Zn3 Zn 0.00000 0.22243 0.77757 1.00000
  Cu1 Cu 0.62423 0.09658 0.65496 1.00000
  Cu2 Cu 0.37577 0.90342 0.34504 1.00000
  Cu3 Cu 0.62423 0.65496 0.09658 1.00000
  Cu4 Cu 0.37577 0.34504 0.90342 1.00000
  Cu5 Cu 0.82159 0.82666 0.53015 1.00000
  Cu6 Cu 0.17841 0.17334 0.46985 1.00000
  Cu7 Cu 0.82159 0.53015 0.82666 1.00000
  Cu8 Cu 0.17841 0.46985 0.17334 1.00000
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