Navigation

HEAS Data Platform · Materials Science Database

Ca3Cd7Ni2

Alexandria ALEX

Alex-ID: agm024928871 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Cd7Ni2
Alex-ID
agm024928871
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
277.27
ų
Cell a
9.8124
Å
Cell b
9.8124
Å
Cell c
9.8124
Å
α angle
34.98
°
β angle
34.98
°
γ angle
34.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cd7Ni2
Ca
3.00 · 25.0%
Cd
7.00 · 58.3%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-0.1929
eV/atom
Corrected total energy
-26.3539
eV
Raw total energy
-26.3539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0484
eV
DOS at Fermi level
6.0720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

CaCd3 CaCd2 Ni

Computed at

2025-05-15 16:47:29

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: agm024928871).

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 agm024928871
data_agm024928871
_cell_length_a     9.81242
_cell_length_b     9.81242
_cell_length_c     9.81242
_cell_angle_alpha  34.98222
_cell_angle_beta   34.98222
_cell_angle_gamma  34.98222
_cell_volume       277.27204
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.14422 0.14422 0.14422 1.00000
  Ca3 Ca 0.85578 0.85578 0.85578 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.07357 0.57583 0.57583 1.00000
  Cd3 Cd 0.57583 0.57583 0.07357 1.00000
  Cd4 Cd 0.57583 0.07357 0.57583 1.00000
  Cd5 Cd 0.92643 0.42417 0.42417 1.00000
  Cd6 Cd 0.42417 0.92643 0.42417 1.00000
  Cd7 Cd 0.42417 0.42417 0.92643 1.00000
  Ni1 Ni 0.33323 0.33323 0.33323 1.00000
  Ni2 Ni 0.66677 0.66677 0.66677 1.00000
Get direct link