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HEAS Data Platform · Materials Science Database

Ca8Ni

Alexandria ALEX

Alex-ID: agm017495422 · Space group: Fm-3m (#225)

Basic Information

Formula
Ca8Ni
Alex-ID
agm017495422
Elements
2
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
343.48
ų
Cell a
7.8609
Å
Cell b
7.8609
Å
Cell c
7.8609
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Ni
Ca
8.00 · 88.9%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.0378
eV/atom
Corrected total energy
-22.1403
eV
Raw total energy
-22.1403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1114
eV
DOS at Fermi level
8.7722
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB8_22_spg225

Decomposition

Ca2Ni Ca

Computed at

2024-12-25 19:14:40

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: agm017495422).

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 agm017495422
data_agm017495422
_cell_length_a     7.86092
_cell_length_b     7.86092
_cell_length_c     7.86092
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       343.48339
_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 0.75000 0.75000 0.75000 1.00000
  Ca2 Ca 0.25000 0.25000 0.25000 1.00000
  Ca3 Ca 0.24788 0.75212 0.75212 1.00000
  Ca4 Ca 0.75212 0.75212 0.24788 1.00000
  Ca5 Ca 0.24788 0.24788 0.75212 1.00000
  Ca6 Ca 0.75212 0.24788 0.75212 1.00000
  Ca7 Ca 0.24788 0.75212 0.24788 1.00000
  Ca8 Ca 0.75212 0.24788 0.24788 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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