Navigation

HEAS Data Platform · Materials Science Database

NaTiNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011021685 · Space group: P1 (#1)

Basic Information

Formula
NaTiNi(P2O7)2
Alex-ID
agm011021685
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
279.15
ų
Cell a
4.9443
Å
Cell b
7.1532
Å
Cell c
8.2390
Å
α angle
89.55
°
β angle
89.88
°
γ angle
73.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTiNi(P2O7)2
Na
1.00 · 4.8%
Ti
1.00 · 4.8%
Ni
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-2.5579
eV/atom
Corrected total energy
-159.7687
eV
Raw total energy
-147.7726
eV

Electronic Structure

Indirect band gap
0.0798
eV
Direct band gap
0.0827
eV
DOS at Fermi level
8.3291
Total magnetisation
3.0803
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

NaNi(PO3)3 Ni2P2O7 NaTi2(PO4)3 TiP2O7 NiO8

Computed at

2024-05-03 05:32:00.824252

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: agm011021685).

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 agm011021685
data_agm011021685
_cell_length_a     4.94426
_cell_length_b     7.15317
_cell_length_c     8.23902
_cell_angle_alpha  89.55155
_cell_angle_beta   89.87854
_cell_angle_gamma  73.34159
_cell_volume       279.15254
_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
  Na1 Na 0.24994 0.25991 0.41126 1.00000
  Ti1 Ti 0.80936 0.72885 0.50609 1.00000
  Ni1 Ni 0.24271 0.26638 0.00261 1.00000
  P1 P 0.64293 0.49978 0.18781 1.00000
  P2 P 0.78098 0.10417 0.76700 1.00000
  P3 P 0.26258 0.88197 0.26588 1.00000
  P4 P 0.41151 0.49476 0.69900 1.00000
  O1 O 0.01328 0.81624 0.33127 1.00000
  O2 O 0.84708 0.92658 0.65258 1.00000
  O3 O 0.87008 0.45677 0.05829 1.00000
  O4 O 0.77011 0.51528 0.35812 1.00000
  O5 O 0.60453 0.62553 0.66834 1.00000
  O6 O 0.45803 0.89525 0.41179 1.00000
  O7 O 0.44221 0.71773 0.14659 1.00000
  O8 O 0.58856 0.27342 0.64465 1.00000
  O9 O 0.60405 0.07961 0.91289 1.00000
  O10 O 0.46505 0.35865 0.19255 1.00000
  O11 O 0.31762 0.49097 0.87119 1.00000
  O12 O 0.17059 0.54016 0.57222 1.00000
  O13 O 0.17018 0.07385 0.17729 1.00000
  O14 O 0.04245 0.16064 0.81248 1.00000
Get direct link