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HEAS Data Platform · Materials Science Database

CdNi4W

Alexandria ALEX

Alex-ID: agm005476539 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
CdNi4W
Alex-ID
agm005476539
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
77.22
ų
Cell a
4.7798
Å
Cell b
4.7798
Å
Cell c
4.7798
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdNi4W
Cd
1.00 · 16.7%
Ni
4.00 · 66.7%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2323
eV/atom
Formation energy
0.1411
eV/atom
Corrected total energy
-36.1659
eV
Raw total energy
-36.1659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.7063
Total magnetisation
0.1896
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ni4W Ni7W2 Cd3Ni

Computed at

2023-03-21 15:43:04.811307

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: agm005476539).

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 agm005476539
data_agm005476539
_cell_length_a     4.77976
_cell_length_b     4.77976
_cell_length_c     4.77976
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       77.21537
_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 0.00000 0.00000 1.00000
  Ni1 Ni 0.87298 0.37567 0.37567 1.00000
  Ni2 Ni 0.37567 0.37567 0.87298 1.00000
  Ni3 Ni 0.37567 0.87298 0.37567 1.00000
  Ni4 Ni 0.37567 0.37567 0.37567 1.00000
  W1 W 0.75000 0.75000 0.75000 1.00000
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