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Ca(Ni3P2)2

Alexandria ALEX

Alex-ID: agm003662084 · Space group: I-42m (#121)

Basic Information

Formula
Ca(Ni3P2)2
Alex-ID
agm003662084
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
150.16
ų
Cell a
5.8803
Å
Cell b
5.8803
Å
Cell c
5.8803
Å
α angle
95.87
°
β angle
116.67
°
γ angle
116.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ni3P2)2
Ca
1.00 · 9.1%
Ni
6.00 · 54.5%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
-0.5435
eV/atom
Corrected total energy
-64.3229
eV
Raw total energy
-64.3229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Ca(NiP)2 CaNi5P3 Ni5P4

Computed at

2022-04-08 12:36:55.426955

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: agm003662084).

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 agm003662084
data_agm003662084
_cell_length_a     5.88028
_cell_length_b     5.88028
_cell_length_c     5.88028
_cell_angle_alpha  95.87205
_cell_angle_beta   116.66969
_cell_angle_gamma  116.66969
_cell_volume       150.15713
_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
  Ni1 Ni 0.00000 0.77329 0.47845 1.00000
  Ni2 Ni 0.00000 0.47845 0.77329 1.00000
  Ni3 Ni 0.70515 0.22671 0.22671 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Ni5 Ni 0.29485 0.52155 0.52155 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  P1 P 1.00000 0.14030 0.56212 1.00000
  P2 P 0.57818 0.43788 0.43788 1.00000
  P3 P 1.00000 0.56212 0.14030 1.00000
  P4 P 0.42182 0.85970 0.85970 1.00000
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