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Ca3NiP4

Alexandria ALEX

Alex-ID: agm006064697 · Space group: Immm (#71)

Basic Information

Formula
Ca3NiP4
Alex-ID
agm006064697
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
168.04
ų
Cell a
4.4142
Å
Cell b
5.2811
Å
Cell c
7.9876
Å
α angle
109.30
°
β angle
106.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3NiP4
Ni
1.00 · 12.5%
Ca
3.00 · 37.5%
P
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.8973
eV/atom
Corrected total energy
-40.6079
eV
Raw total energy
-40.6079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
2.7169
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_375_spg71

Decomposition

Ca(NiP)2 Ca5P8 CaP

Computed at

2023-10-03 10:38:49.443336

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: agm006064697).

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 agm006064697
data_agm006064697
_cell_length_a     4.41423
_cell_length_b     5.28108
_cell_length_c     7.98760
_cell_angle_alpha  109.30394
_cell_angle_beta   106.04057
_cell_angle_gamma  90.00000
_cell_volume       168.03650
_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
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ca1 Ca 0.19154 0.19154 0.38308 1.00000
  Ca2 Ca 0.80846 0.80846 0.61692 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  P1 P 0.38265 0.59568 0.76529 1.00000
  P2 P 0.61735 0.40432 0.23471 1.00000
  P3 P 0.61735 0.83039 0.23471 1.00000
  P4 P 0.38265 0.16961 0.76529 1.00000
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