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Ca2NiP2

Alexandria ALEX

Alex-ID: agm003403299 · Space group: C2/m (#12)

Basic Information

Formula
Ca2NiP2
Alex-ID
agm003403299
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.62
ų
Cell a
3.8381
Å
Cell b
5.6911
Å
Cell c
10.0431
Å
α angle
75.57
°
β angle
78.98
°
γ angle
70.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NiP2
Ca
4.00 · 40.0%
Ni
2.00 · 20.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.9624
eV/atom
Corrected total energy
-50.8393
eV
Raw total energy
-50.8393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
4.0529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1401_spg12

Decomposition

Ca(NiP)2 CaNiP Ca5P4

Computed at

2022-02-11 17:38:44.089965

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: agm003403299).

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 agm003403299
data_agm003403299
_cell_length_a     3.83812
_cell_length_b     5.69114
_cell_length_c     10.04307
_cell_angle_alpha  75.56752
_cell_angle_beta   78.98399
_cell_angle_gamma  70.29350
_cell_volume       198.62464
_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 0.69703 0.24657 0.35937 1.00000
  Ca2 Ca 0.91049 0.27701 0.90201 1.00000
  Ca3 Ca 0.30297 0.75343 0.64063 1.00000
  Ca4 Ca 0.08951 0.72299 0.09799 1.00000
  Ni1 Ni 0.57272 0.17588 0.67868 1.00000
  Ni2 Ni 0.42728 0.82412 0.32132 1.00000
  P1 P 0.03929 0.33129 0.59012 1.00000
  P2 P 0.65295 0.84176 0.85234 1.00000
  P3 P 0.96071 0.66871 0.40988 1.00000
  P4 P 0.34705 0.15824 0.14766 1.00000
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