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Cd3Ga5Ni

Alexandria ALEX

Alex-ID: agm072369014 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cd3Ga5Ni
Alex-ID
agm072369014
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
176.35
ų
Cell a
4.8812
Å
Cell b
5.5699
Å
Cell c
7.5425
Å
α angle
103.14
°
β angle
100.04
°
γ angle
112.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Ga5Ni
Cd
3.00 · 33.3%
Ga
5.00 · 55.6%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.0183
eV/atom
Corrected total energy
-23.8661
eV
Raw total energy
-23.8661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1094_spg42

Decomposition

Ga5Ni Cd

Computed at

2024-09-24 16:46:01.516865

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: agm072369014).

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 agm072369014
data_agm072369014
_cell_length_a     4.88124
_cell_length_b     5.56991
_cell_length_c     7.54248
_cell_angle_alpha  103.13779
_cell_angle_beta   100.04131
_cell_angle_gamma  112.62074
_cell_volume       176.34569
_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 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.13312 0.12570 0.72105 1.00000
  Ga3 Ga 0.86688 0.87430 0.27895 1.00000
  Ga4 Ga 0.40913 0.39583 0.27388 1.00000
  Ga5 Ga 0.59087 0.60417 0.72612 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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