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HEAS Data Platform · Materials Science Database

Ca8Cd4Ni

Alexandria ALEX

Alex-ID: agm097807791 · Space group: Pm (#6)

Basic Information

Formula
Ca8Cd4Ni
Alex-ID
agm097807791
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
414.57
ų
Cell a
9.9824
Å
Cell b
4.3737
Å
Cell c
10.5741
Å
α angle
90.00
°
β angle
116.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Cd4Ni
Ca
8.00 · 61.5%
Cd
4.00 · 30.8%
Ni
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-0.1696
eV/atom
Corrected total energy
-27.7000
eV
Raw total energy
-27.7000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
11.5090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1504_spg8

Decomposition

Ca5Cd3 Ca2Ni CaCd

Computed at

2025-06-02 14:26:34

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: agm097807791).

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 agm097807791
data_agm097807791
_cell_length_a     9.98242
_cell_length_b     4.37365
_cell_length_c     10.57413
_cell_angle_alpha  90.00000
_cell_angle_beta   116.10567
_cell_angle_gamma  90.00000
_cell_volume       414.56539
_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 0.88527 0.50000 0.16145 1.00000
  Ca2 Ca 0.29574 0.50000 0.19887 1.00000
  Ca3 Ca 0.38454 0.50000 0.66335 1.00000
  Ca4 Ca 0.74145 0.50000 0.59396 1.00000
  Ca5 Ca 0.13798 0.00000 0.38854 1.00000
  Ca6 Ca 0.65465 0.00000 0.27126 1.00000
  Ca7 Ca 0.70600 0.00000 0.87500 1.00000
  Ca8 Ca 0.17274 0.00000 0.83464 1.00000
  Cd1 Cd 0.98067 0.50000 0.91751 1.00000
  Cd2 Cd 0.50461 0.50000 0.00401 1.00000
  Cd3 Cd 0.48475 0.00000 0.48344 1.00000
  Cd4 Cd 0.01449 0.50000 0.52822 1.00000
  Ni1 Ni 0.03711 0.00000 0.07975 1.00000
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