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CdGaCu

Alexandria ALEX

Alex-ID: agm005686505 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CdGaCu
Alex-ID
agm005686505
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
104.80
ų
Cell a
2.9185
Å
Cell b
4.1718
Å
Cell c
8.7565
Å
α angle
90.00
°
β angle
100.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdGaCu
Cd
2.00 · 33.3%
Ga
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
0.0097
eV/atom
Corrected total energy
-16.1676
eV
Raw total energy
-16.1676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0374
eV
DOS at Fermi level
1.5327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_691_spg6

Decomposition

Ga4Cu9 Cd Ga2Cu

Computed at

2023-06-17 06:42:45.200774

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: agm005686505).

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 agm005686505
data_agm005686505
_cell_length_a     2.91851
_cell_length_b     4.17180
_cell_length_c     8.75649
_cell_angle_alpha  90.00000
_cell_angle_beta   100.59589
_cell_angle_gamma  90.00000
_cell_volume       104.79621
_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
  Cd1 Cd 0.79802 0.25000 0.09898 1.00000
  Cd2 Cd 0.20198 0.75000 0.90102 1.00000
  Ga1 Ga 0.07866 0.25000 0.64729 1.00000
  Ga2 Ga 0.92134 0.75000 0.35271 1.00000
  Cu1 Cu 0.43971 0.25000 0.38632 1.00000
  Cu2 Cu 0.56029 0.75000 0.61368 1.00000
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