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CaCu3

Alexandria ALEX

Alex-ID: agm005492616 · Space group: Cmcm (#63)

Basic Information

Formula
CaCu3
Alex-ID
agm005492616
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
153.98
ų
Cell a
6.4523
Å
Cell b
6.4523
Å
Cell c
3.7934
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCu3
Ca
2.00 · 25.0%
Cu
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3750
eV/atom
Formation energy
0.2918
eV/atom
Corrected total energy
-26.6290
eV
Raw total energy
-26.6290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0646
eV
DOS at Fermi level
4.1113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_194_spg63

Decomposition

CaCu5 CaCu

Computed at

2023-03-18 09:44:04.714254

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: agm005492616).

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 agm005492616
data_agm005492616
_cell_length_a     6.45229
_cell_length_b     6.45229
_cell_length_c     3.79342
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.83116
_cell_volume       153.98425
_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 0.64535 0.35465 0.25000 1.00000
  Ca2 Ca 0.35465 0.64535 0.75000 1.00000
  Cu1 Cu 0.07068 0.92932 0.75000 1.00000
  Cu2 Cu 0.92932 0.07068 0.25000 1.00000
  Cu3 Cu 0.97680 0.33745 0.75000 1.00000
  Cu4 Cu 0.02320 0.66255 0.25000 1.00000
  Cu5 Cu 0.66255 0.02320 0.75000 1.00000
  Cu6 Cu 0.33745 0.97680 0.25000 1.00000
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