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Ca(Ni3P)2

Alexandria ALEX

Alex-ID: agm005657544 · Space group: Immm (#71)

Basic Information

Formula
Ca(Ni3P)2
Alex-ID
agm005657544
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
122.64
ų
Cell a
3.7629
Å
Cell b
6.0995
Å
Cell c
6.0995
Å
α angle
71.35
°
β angle
71.98
°
γ angle
71.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ni3P)2
Ca
1.00 · 11.1%
Ni
6.00 · 66.7%
P
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1968
eV/atom
Formation energy
-0.3493
eV/atom
Corrected total energy
-50.6688
eV
Raw total energy
-50.6688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0436
eV
DOS at Fermi level
4.8968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_666_spg71

Decomposition

CaNi5P2 Ni

Computed at

2023-07-09 05:03:51.486046

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: agm005657544).

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 agm005657544
data_agm005657544
_cell_length_a     3.76289
_cell_length_b     6.09953
_cell_length_c     6.09953
_cell_angle_alpha  71.34529
_cell_angle_beta   71.97827
_cell_angle_gamma  71.97827
_cell_volume       122.64488
_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 1.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.19562 0.12909 0.47948 1.00000
  Ni2 Ni 0.80438 0.87091 0.52052 1.00000
  Ni3 Ni 0.80438 0.52052 0.87091 1.00000
  Ni4 Ni 0.50000 0.68190 0.31810 1.00000
  Ni5 Ni 0.50000 0.31810 0.68190 1.00000
  Ni6 Ni 0.19562 0.47948 0.12909 1.00000
  P1 P 0.30635 0.69383 0.69383 1.00000
  P2 P 0.69366 0.30617 0.30617 1.00000
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