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NbCoNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011017150 · Space group: P1 (#1)

Basic Information

Formula
NbCoNi(P2O7)2
Alex-ID
agm011017150
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
289.98
ų
Cell a
5.0340
Å
Cell b
7.0583
Å
Cell c
8.4148
Å
α angle
90.70
°
β angle
90.28
°
γ angle
104.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCoNi(P2O7)2
Nb
1.00 · 4.8%
Co
1.00 · 4.8%
Ni
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-2.4107
eV/atom
Corrected total energy
-164.6565
eV
Raw total energy
-150.7864
eV

Electronic Structure

Indirect band gap
0.0674
eV
Direct band gap
0.0981
eV
DOS at Fermi level
4.7166
Total magnetisation
5.7063
μB

Additional Information

Prototype ID

ABCD4E14_12_spg1

Decomposition

CoNi(PO3)4 Co(PO3)2 NbPO5 Ni

Computed at

2024-05-15 02:55:32.506110

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: agm011017150).

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 agm011017150
data_agm011017150
_cell_length_a     5.03402
_cell_length_b     7.05830
_cell_length_c     8.41483
_cell_angle_alpha  90.70100
_cell_angle_beta   90.27751
_cell_angle_gamma  104.07841
_cell_volume       289.98094
_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
  Nb1 Nb 0.19597 0.72965 0.47520 1.00000
  Co1 Co 0.29554 0.09139 0.83013 1.00000
  Ni1 Ni 0.80991 0.28685 0.99443 1.00000
  P1 P 0.37773 0.51196 0.80858 1.00000
  P2 P 0.25419 0.11803 0.20768 1.00000
  P3 P 0.71841 0.88854 0.72893 1.00000
  P4 P 0.63535 0.49391 0.28467 1.00000
  O1 O 0.89309 0.81888 0.60650 1.00000
  O2 O 0.20831 0.93527 0.31594 1.00000
  O3 O 0.15956 0.47619 0.93217 1.00000
  O4 O 0.26085 0.54392 0.64255 1.00000
  O5 O 0.48083 0.64554 0.33831 1.00000
  O6 O 0.46194 0.94205 0.65420 1.00000
  O7 O 0.59965 0.71672 0.85056 1.00000
  O8 O 0.44628 0.27915 0.32447 1.00000
  O9 O 0.42280 0.09152 0.05841 1.00000
  O10 O 0.54425 0.35517 0.79589 1.00000
  O11 O 0.70175 0.50285 0.11114 1.00000
  O12 O 0.89382 0.51083 0.39005 1.00000
  O13 O 0.88750 0.05983 0.82953 1.00000
  O14 O 0.98842 0.16828 0.17076 1.00000
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