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Cd2Ni2Au

Alexandria ALEX

Alex-ID: agm002936767 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cd2Ni2Au
Alex-ID
agm002936767
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
87.55
ų
Cell a
3.3259
Å
Cell b
3.3259
Å
Cell c
8.2568
Å
α angle
78.38
°
β angle
78.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ni2Au
Ni
2.00 · 40.0%
Au
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2427
eV/atom
Formation energy
0.1488
eV/atom
Corrected total energy
-15.9485
eV
Raw total energy
-15.9485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
4.1452
Total magnetisation
0.4738
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Cd3Au2 Cd3Au Ni

Computed at

2016-12-01 09:47:47

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: agm002936767).

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 agm002936767
data_agm002936767
_cell_length_a     3.32588
_cell_length_b     3.32588
_cell_length_c     8.25681
_cell_angle_alpha  78.38104
_cell_angle_beta   78.38104
_cell_angle_gamma  90.00000
_cell_volume       87.54933
_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
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.38648 0.38648 0.22705 1.00000
  Cd2 Cd 0.61352 0.61352 0.77295 1.00000
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