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HEAS Data Platform · Materials Science Database

Ta3Ni(PO4)6

Alexandria ALEX

Alex-ID: agm021000508 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Ta3Ni(PO4)6
Alex-ID
agm021000508
Elements
4
Sites
34
Space group
R3 (#146)
Crystal system
trigonal
Volume
491.40
ų
Cell a
9.0340
Å
Cell b
9.0340
Å
Cell c
9.0340
Å
α angle
57.50
°
β angle
57.50
°
γ angle
57.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ni(PO4)6
Ta
3.00 · 8.8%
Ni
1.00 · 2.9%
P
6.00 · 17.6%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-2.7936
eV/atom
Corrected total energy
-287.7796
eV
Raw total energy
-268.7607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0222
Total magnetisation
0.7999
μB

Additional Information

Prototype ID

AB3C6D24_0_spg146

Decomposition

NiO8 NiP4O11 Ni(PO3)2 TaPO5

Computed at

2024-12-03 23:02:37

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: agm021000508).

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 agm021000508
data_agm021000508
_cell_length_a     9.03403
_cell_length_b     9.03403
_cell_length_c     9.03403
_cell_angle_alpha  57.50185
_cell_angle_beta   57.50185
_cell_angle_gamma  57.50185
_cell_volume       491.39527
_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
  Ta1 Ta 0.85700 0.85700 0.85700 1.00000
  Ta2 Ta 0.64274 0.64274 0.64274 1.00000
  Ta3 Ta 0.35891 0.35891 0.35891 1.00000
  Ni1 Ni 0.14527 0.14527 0.14527 1.00000
  P1 P 0.96873 0.52452 0.25110 1.00000
  P2 P 0.52452 0.25110 0.96873 1.00000
  P3 P 0.25110 0.96873 0.52452 1.00000
  P4 P 0.75664 0.03407 0.46267 1.00000
  P5 P 0.46267 0.75664 0.03407 1.00000
  P6 P 0.03407 0.46267 0.75664 1.00000
  O1 O 0.87123 0.50580 0.70707 1.00000
  O2 O 0.70707 0.87123 0.50580 1.00000
  O3 O 0.95288 0.69471 0.06585 1.00000
  O4 O 0.50580 0.70707 0.87123 1.00000
  O5 O 0.78666 0.58666 0.41088 1.00000
  O6 O 0.97889 0.34929 0.25822 1.00000
  O7 O 0.69471 0.06585 0.95288 1.00000
  O8 O 0.58666 0.41088 0.78666 1.00000
  O9 O 0.41088 0.78666 0.58666 1.00000
  O10 O 0.76066 0.00729 0.64575 1.00000
  O11 O 0.93714 0.03582 0.30023 1.00000
  O12 O 0.64575 0.76066 0.00729 1.00000
  O13 O 0.34929 0.25822 0.97889 1.00000
  O14 O 0.06585 0.95288 0.69471 1.00000
  O15 O 0.25822 0.97889 0.34929 1.00000
  O16 O 0.58445 0.21456 0.42577 1.00000
  O17 O 0.42577 0.58445 0.21456 1.00000
  O18 O 0.30023 0.93714 0.03582 1.00000
  O19 O 0.00729 0.64575 0.76066 1.00000
  O20 O 0.21456 0.42577 0.58445 1.00000
  O21 O 0.50123 0.27995 0.13565 1.00000
  O22 O 0.03582 0.30023 0.93714 1.00000
  O23 O 0.27995 0.13565 0.50123 1.00000
  O24 O 0.13565 0.50123 0.27995 1.00000
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