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Ca3(ZnCu)4

Alexandria ALEX

Alex-ID: agm005707998 · Space group: Immm (#71)

Basic Information

Formula
Ca3(ZnCu)4
Alex-ID
agm005707998
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
218.20
ų
Cell a
4.1778
Å
Cell b
4.0782
Å
Cell c
13.1357
Å
α angle
81.16
°
β angle
80.76
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(ZnCu)4
Ca
3.00 · 27.3%
Zn
4.00 · 36.4%
Cu
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.1608
eV/atom
Corrected total energy
-29.5280
eV
Raw total energy
-29.5280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0558
eV
DOS at Fermi level
4.9970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

CaZnCu CaZn2Cu3 CaZn2

Computed at

2023-06-29 19:54:41.907341

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: agm005707998).

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 agm005707998
data_agm005707998
_cell_length_a     4.17775
_cell_length_b     4.07818
_cell_length_c     13.13574
_cell_angle_alpha  81.16453
_cell_angle_beta   80.75959
_cell_angle_gamma  90.02252
_cell_volume       218.20429
_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 0.64786 0.15018 0.70296 1.00000
  Ca2 Ca 0.35211 0.84985 0.29704 1.00000
  Ca3 Ca 0.99999 0.00001 0.00000 1.00000
  Zn1 Zn 0.09728 0.60034 0.80391 1.00000
  Zn2 Zn 0.25097 0.25094 0.49905 1.00000
  Zn3 Zn 0.74901 0.74910 0.50095 1.00000
  Zn4 Zn 0.90269 0.39968 0.19609 1.00000
  Cu1 Cu 0.54638 0.55006 0.90459 1.00000
  Cu2 Cu 0.45359 0.44996 0.09541 1.00000
  Cu3 Cu 0.80698 0.30525 0.38752 1.00000
  Cu4 Cu 0.19299 0.69478 0.61248 1.00000
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