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NaTiFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011031997 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaTiFe(P2O7)2
Alex-ID
agm011031997
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
274.54
ų
Cell a
4.9149
Å
Cell b
7.1097
Å
Cell c
8.1725
Å
α angle
90.10
°
β angle
90.02
°
γ angle
105.98
°

Composition

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

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-2.7366
eV/atom
Corrected total energy
-166.1986
eV
Raw total energy
-153.6336
eV

Electronic Structure

Indirect band gap
2.6266
eV
Direct band gap
2.6666
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0415
μB

Additional Information

Prototype ID

ABCD4E14_10_spg1

Decomposition

TiP2O7 NaFeP2O7

Computed at

2024-04-08 17:24:32

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: agm011031997).

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 agm011031997
data_agm011031997
_cell_length_a     4.91495
_cell_length_b     7.10967
_cell_length_c     8.17251
_cell_angle_alpha  90.09600
_cell_angle_beta   90.01744
_cell_angle_gamma  105.97799
_cell_volume       274.54433
_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 0.75934 0.25764 0.58033 1.00000
  Ti1 Ti 0.19170 0.73049 0.49356 1.00000
  Fe1 Fe 0.75796 0.26216 0.99928 1.00000
  P1 P 0.35776 0.49410 0.81023 1.00000
  P2 P 0.21494 0.10942 0.23297 1.00000
  P3 P 0.73372 0.87656 0.73772 1.00000
  P4 P 0.58774 0.49888 0.30010 1.00000
  O1 O 0.98821 0.81299 0.67583 1.00000
  O2 O 0.14988 0.93220 0.35081 1.00000
  O3 O 0.12602 0.44466 0.93668 1.00000
  O4 O 0.24195 0.51250 0.63556 1.00000
  O5 O 0.39820 0.63540 0.32209 1.00000
  O6 O 0.54369 0.89780 0.58994 1.00000
  O7 O 0.54907 0.71326 0.85670 1.00000
  O8 O 0.40550 0.27980 0.35576 1.00000
  O9 O 0.39538 0.08740 0.08779 1.00000
  O10 O 0.55121 0.35860 0.80672 1.00000
  O11 O 0.68620 0.48699 0.12689 1.00000
  O12 O 0.82970 0.54351 0.42691 1.00000
  O13 O 0.82203 0.06730 0.83174 1.00000
  O14 O 0.94598 0.16486 0.19249 1.00000
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