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Ca4Cu5

Alexandria ALEX

Alex-ID: agm005502356 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4Cu5
Alex-ID
agm005502356
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.93
ų
Cell a
7.6547
Å
Cell b
7.6547
Å
Cell c
7.6547
Å
α angle
94.07
°
β angle
94.07
°
γ angle
149.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Cu5
Ca
4.00 · 44.4%
Cu
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2262
eV/atom
Formation energy
0.1137
eV/atom
Corrected total energy
-27.7846
eV
Raw total energy
-27.7846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

CaCu5 CaCu

Computed at

2023-03-19 12:12:28.084023

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: agm005502356).

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 agm005502356
data_agm005502356
_cell_length_a     7.65475
_cell_length_b     7.65475
_cell_length_c     7.65475
_cell_angle_alpha  94.06596
_cell_angle_beta   94.06596
_cell_angle_gamma  149.11399
_cell_volume       221.93239
_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 0.72673 0.00000 0.72673 1.00000
  Ca2 Ca 0.27327 0.00000 0.27327 1.00000
  Ca3 Ca 0.00000 0.27327 0.27327 1.00000
  Ca4 Ca 0.00000 0.72673 0.72673 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.70517 0.29483 0.00000 1.00000
  Cu3 Cu 0.29483 0.70517 0.00000 1.00000
  Cu4 Cu 0.29483 0.29483 0.58965 1.00000
  Cu5 Cu 0.70517 0.70517 0.41035 1.00000
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