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HEAS Data Platform · Materials Science Database

CaNi2P3

Alexandria ALEX

Alex-ID: agm005525656 · Space group: P6/mmm (#191)

Basic Information

Formula
CaNi2P3
Alex-ID
agm005525656
Elements
3
Sites
18
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
271.01
ų
Cell a
9.1307
Å
Cell b
9.1297
Å
Cell c
3.7541
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNi2P3
Ni
6.00 · 33.3%
Ca
3.00 · 16.7%
P
9.00 · 50.0%

Energy & Stability

Energy above hull
0.4132
eV/atom
Formation energy
-0.3122
eV/atom
Corrected total energy
-95.0183
eV
Raw total energy
-95.0183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_54_spg191

Decomposition

Ca(NiP)2 CaP3 NiP2

Computed at

2023-08-13 08:21:07

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: agm005525656).

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 agm005525656
data_agm005525656
_cell_length_a     9.13073
_cell_length_b     9.12968
_cell_length_c     3.75411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00382
_cell_volume       271.00779
_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 0.35717 0.17858 0.50000 1.00000
  Ni2 Ni 0.82141 0.17858 0.50000 1.00000
  Ni3 Ni 0.82141 0.64282 0.50000 1.00000
  Ni4 Ni 0.64283 0.82142 0.50000 1.00000
  Ni5 Ni 0.17859 0.82142 0.50000 1.00000
  Ni6 Ni 0.17859 0.35718 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.66666 0.33333 0.00000 1.00000
  Ca3 Ca 0.33334 0.66667 0.00000 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.50000 0.00000 0.50000 1.00000
  P4 P 0.00000 0.70505 0.00000 1.00000
  P5 P 0.29494 0.29495 0.00000 1.00000
  P6 P 0.70502 0.00000 0.00000 1.00000
  P7 P 1.00000 0.29495 0.00000 1.00000
  P8 P 0.70506 0.70505 0.00000 1.00000
  P9 P 0.29498 0.00000 0.00000 1.00000
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