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Ca2Cu5Ni12

Alexandria ALEX

Alex-ID: agm005677531 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Cu5Ni12
Alex-ID
agm005677531
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
247.16
ų
Cell a
6.3162
Å
Cell b
6.3162
Å
Cell c
6.3162
Å
α angle
83.28
°
β angle
83.28
°
γ angle
83.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cu5Ni12
Ca
2.00 · 10.5%
Cu
5.00 · 26.3%
Ni
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.0206
eV/atom
Corrected total energy
-94.6009
eV
Raw total energy
-94.6009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.8696
Total magnetisation
4.3092
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

Ca5Ni19 Ni Cu

Computed at

2023-06-23 02:05:53.648226

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: agm005677531).

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 agm005677531
data_agm005677531
_cell_length_a     6.31616
_cell_length_b     6.31616
_cell_length_c     6.31616
_cell_angle_alpha  83.28331
_cell_angle_beta   83.28330
_cell_angle_gamma  83.28331
_cell_volume       247.16244
_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 0.65689 0.65689 0.65689 1.00000
  Ca2 Ca 0.34311 0.34311 0.34311 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  Cu4 Cu 0.90166 0.90166 0.90166 1.00000
  Cu5 Cu 0.09834 0.09834 0.09834 1.00000
  Ni1 Ni 0.29235 0.70765 0.00000 1.00000
  Ni2 Ni 0.70765 1.00000 0.29235 1.00000
  Ni3 Ni 1.00000 0.29235 0.70765 1.00000
  Ni4 Ni 0.70765 0.29235 1.00000 1.00000
  Ni5 Ni 0.29235 0.00000 0.70765 1.00000
  Ni6 Ni 0.00000 0.70765 0.29235 1.00000
  Ni7 Ni 0.34689 0.34689 0.84233 1.00000
  Ni8 Ni 0.34689 0.84233 0.34689 1.00000
  Ni9 Ni 0.84233 0.34689 0.34689 1.00000
  Ni10 Ni 0.65311 0.15767 0.65311 1.00000
  Ni11 Ni 0.65311 0.65311 0.15767 1.00000
  Ni12 Ni 0.15767 0.65311 0.65311 1.00000
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