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CaCu

Alexandria ALEX

Alex-ID: agm010195344 · Space group: I4_1/amd (#141)

Basic Information

Formula
CaCu
Alex-ID
agm010195344
Elements
2
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
191.91
ų
Cell a
11.2494
Å
Cell b
11.2494
Å
Cell c
11.2494
Å
α angle
158.45
°
β angle
158.45
°
γ angle
30.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCu
Ca
4.00 · 50.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.1189
eV/atom
Corrected total energy
-25.5990
eV
Raw total energy
-25.5990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
3.2607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1626_spg2

Decomposition

CaCu

Computed at

2025-01-20 13:36:24

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: agm010195344).

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 agm010195344
data_agm010195344
_cell_length_a     11.24943
_cell_length_b     11.24943
_cell_length_c     11.24943
_cell_angle_alpha  158.45232
_cell_angle_beta   158.45232
_cell_angle_gamma  30.65820
_cell_volume       191.90704
_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 0.69586 0.69586 0.00000 1.00000
  Ca2 Ca 0.44586 0.94586 0.50000 1.00000
  Ca3 Ca 0.05414 0.55414 0.50000 1.00000
  Ca4 Ca 0.30414 0.30414 0.00000 1.00000
  Cu1 Cu 0.84450 0.84450 0.00000 1.00000
  Cu2 Cu 0.59450 0.09450 0.50000 1.00000
  Cu3 Cu 0.90550 0.40550 0.50000 1.00000
  Cu4 Cu 0.15550 0.15550 0.00000 1.00000
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