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Cd(Ga3Ni)2

Alexandria ALEX

Alex-ID: agm097079360 · Space group: P1 (#1)

Basic Information

Formula
Cd(Ga3Ni)2
Alex-ID
agm097079360
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
159.22
ų
Cell a
4.6191
Å
Cell b
4.6853
Å
Cell c
7.7132
Å
α angle
97.88
°
β angle
97.55
°
γ angle
102.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(Ga3Ni)2
Cd
1.00 · 11.1%
Ga
6.00 · 66.7%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1237
eV/atom
Formation energy
-0.1122
eV/atom
Corrected total energy
-31.6768
eV
Raw total energy
-31.6768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0984
eV
DOS at Fermi level
2.5216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_975_spg146

Decomposition

Ga5Ni Ga7Ni3 Cd

Computed at

2025-04-08 14:07:36

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: agm097079360).

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 agm097079360
data_agm097079360
_cell_length_a     4.61911
_cell_length_b     4.68530
_cell_length_c     7.71318
_cell_angle_alpha  97.87657
_cell_angle_beta   97.55438
_cell_angle_gamma  102.43391
_cell_volume       159.22322
_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 0.91928 0.74726 0.66782 1.00000
  Ga1 Ga 0.32312 0.94598 0.05775 1.00000
  Ga2 Ga 0.26405 0.47518 0.35246 1.00000
  Ga3 Ga 0.45814 0.24049 0.69933 1.00000
  Ga4 Ga 0.69421 0.07870 0.40783 1.00000
  Ga5 Ga 0.04949 0.35841 0.88753 1.00000
  Ga6 Ga 0.75582 0.58702 0.16137 1.00000
  Ni1 Ni 0.86772 0.10103 0.11419 1.00000
  Ni2 Ni 0.16819 0.96593 0.40172 1.00000
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