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Ca2Ni12P3Pd

Alexandria ALEX

Alex-ID: agm004502136 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Ni12P3Pd
Alex-ID
agm004502136
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.14
ų
Cell a
6.2468
Å
Cell b
6.2468
Å
Cell c
6.2468
Å
α angle
85.00
°
β angle
85.00
°
γ angle
85.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ni12P3Pd
Ca
2.00 · 11.1%
Ni
12.00 · 66.7%
P
3.00 · 16.7%
Pd
1.00 · 5.6%

Energy & Stability

Energy above hull
0.4738
eV/atom
Formation energy
0.0062
eV/atom
Corrected total energy
-94.7221
eV
Raw total energy
-94.7221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_106_spg166

Decomposition

CaPd2 CaNi5P2 Ni

Computed at

2022-06-20 21:45:55.287364

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: agm004502136).

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 agm004502136
data_agm004502136
_cell_length_a     6.24681
_cell_length_b     6.24681
_cell_length_c     6.24681
_cell_angle_alpha  85.00186
_cell_angle_beta   85.00186
_cell_angle_gamma  85.00186
_cell_volume       241.13899
_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 0.62860 0.62860 0.62860 1.00000
  Ca2 Ca 0.37140 0.37140 0.37140 1.00000
  Ni1 Ni 0.36868 0.36868 0.91711 1.00000
  Ni2 Ni 0.81881 0.81881 0.32177 1.00000
  Ni3 Ni 0.32177 0.81881 0.81881 1.00000
  Ni4 Ni 0.91711 0.36868 0.36868 1.00000
  Ni5 Ni 0.81881 0.32177 0.81881 1.00000
  Ni6 Ni 0.36868 0.91711 0.36868 1.00000
  Ni7 Ni 0.63132 0.63132 0.08289 1.00000
  Ni8 Ni 0.18119 0.18119 0.67823 1.00000
  Ni9 Ni 0.67823 0.18119 0.18119 1.00000
  Ni10 Ni 0.08289 0.63132 0.63132 1.00000
  Ni11 Ni 0.18119 0.67823 0.18119 1.00000
  Ni12 Ni 0.63132 0.08289 0.63132 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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