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Ca2NbNiPO3

Alexandria ALEX

Alex-ID: agm010868422 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Ca2NbNiPO3
Alex-ID
agm010868422
Elements
5
Sites
16
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
228.20
ų
Cell a
4.0375
Å
Cell b
4.0375
Å
Cell c
13.9990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NbNiPO3
Ca
4.00 · 25.0%
Nb
2.00 · 12.5%
Ni
2.00 · 12.5%
P
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.4587
eV/atom
Formation energy
-2.0452
eV/atom
Corrected total energy
-113.0082
eV
Raw total energy
-104.4664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
4.4437
Total magnetisation
0.7284
μB

Additional Information

Prototype ID

ABCD2E3_7_spg129

Decomposition

Ca4P2O9 NbNiP Ca4Nb2O9 Nb(Ni2P)2 CaO

Computed at

2024-03-07 10:48:30.996967

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: agm010868422).

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 agm010868422
data_agm010868422
_cell_length_a     4.03751
_cell_length_b     4.03751
_cell_length_c     13.99901
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.20490
_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 0.50000 0.83985 1.00000
  Ca2 Ca 0.50000 0.00000 0.16015 1.00000
  Ca3 Ca 0.00000 0.50000 0.58776 1.00000
  Ca4 Ca 0.50000 0.00000 0.41224 1.00000
  Nb1 Nb 0.50000 0.00000 0.71803 1.00000
  Nb2 Nb 0.00000 0.50000 0.28197 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.90669 1.00000
  P2 P 0.00000 0.50000 0.09331 1.00000
  O1 O 0.00000 0.00000 0.71464 1.00000
  O2 O 0.50000 0.50000 0.71464 1.00000
  O3 O 0.50000 0.50000 0.28536 1.00000
  O4 O 0.00000 0.00000 0.28536 1.00000
  O5 O 0.50000 0.00000 0.56812 1.00000
  O6 O 0.00000 0.50000 0.43188 1.00000
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