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Ca2Zn5Cu

Alexandria ALEX

Alex-ID: agm005991748 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2Zn5Cu
Alex-ID
agm005991748
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
317.78
ų
Cell a
4.3774
Å
Cell b
8.3240
Å
Cell c
9.0392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn5Cu
Ca
4.00 · 25.0%
Zn
10.00 · 62.5%
Cu
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.2004
eV/atom
Corrected total energy
-32.3171
eV
Raw total energy
-32.3171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0563
eV
DOS at Fermi level
7.7258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

Ca3Zn11 CaZn3Cu2 CaZn2

Computed at

2023-08-21 17:20:42

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: agm005991748).

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 agm005991748
data_agm005991748
_cell_length_a     4.37740
_cell_length_b     8.32404
_cell_length_c     9.03920
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.24440
_cell_volume       317.77737
_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 0.80232 0.60464 0.75000 1.00000
  Ca2 Ca 0.19768 0.39536 0.25000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.18655 0.37310 0.89020 1.00000
  Zn2 Zn 0.81345 0.62690 0.10980 1.00000
  Zn3 Zn 0.18655 0.37310 0.60980 1.00000
  Zn4 Zn 0.81345 0.62690 0.39020 1.00000
  Zn5 Zn 0.34991 0.69981 0.97482 1.00000
  Zn6 Zn 0.65009 0.30019 0.02518 1.00000
  Zn7 Zn 0.34991 0.69981 0.52518 1.00000
  Zn8 Zn 0.65009 0.30019 0.47482 1.00000
  Zn9 Zn 0.59715 0.19429 0.75000 1.00000
  Zn10 Zn 0.40285 0.80571 0.25000 1.00000
  Cu1 Cu 0.44124 0.88248 0.75000 1.00000
  Cu2 Cu 0.55876 0.11752 0.25000 1.00000
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