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NaTiFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011016136 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaTiFe(P2O7)2
Alex-ID
agm011016136
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
274.92
ų
Cell a
4.9053
Å
Cell b
7.0876
Å
Cell c
8.2189
Å
α angle
89.35
°
β angle
89.58
°
γ angle
74.20
°

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
0.0088
eV/atom
Formation energy
-2.7396
eV/atom
Corrected total energy
-166.2634
eV
Raw total energy
-153.6983
eV

Electronic Structure

Indirect band gap
2.6728
eV
Direct band gap
2.7189
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0449
μB

Additional Information

Prototype ID

ABCD4E14_10_spg1

Decomposition

TiP2O7 NaFeP2O7

Computed at

2024-04-08 17:28:20

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: agm011016136).

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 agm011016136
data_agm011016136
_cell_length_a     4.90532
_cell_length_b     7.08765
_cell_length_c     8.21887
_cell_angle_alpha  89.34692
_cell_angle_beta   89.57505
_cell_angle_gamma  74.19528
_cell_volume       274.92384
_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 0.21072 0.26577 0.92059 1.00000
  Ti1 Ti 0.21050 0.27086 0.49770 1.00000
  Fe1 Fe 0.77791 0.73955 0.00510 1.00000
  P1 P 0.38230 0.50925 0.19500 1.00000
  P2 P 0.24151 0.88341 0.76100 1.00000
  P3 P 0.75792 0.11655 0.26422 1.00000
  P4 P 0.61458 0.50031 0.69302 1.00000
  O1 O 0.01813 0.17958 0.31966 1.00000
  O2 O 0.16421 0.07068 0.65413 1.00000
  O3 O 0.14320 0.54399 0.07134 1.00000
  O4 O 0.27873 0.48418 0.36908 1.00000
  O5 O 0.41534 0.36595 0.68350 1.00000
  O6 O 0.56486 0.10265 0.40964 1.00000
  O7 O 0.57587 0.28966 0.14480 1.00000
  O8 O 0.43490 0.71935 0.64329 1.00000
  O9 O 0.41996 0.91670 0.90547 1.00000
  O10 O 0.56283 0.65073 0.18519 1.00000
  O11 O 0.72696 0.50568 0.86518 1.00000
  O12 O 0.85208 0.44519 0.56640 1.00000
  O13 O 0.84236 0.94047 0.15532 1.00000
  O14 O 0.98102 0.82269 0.81303 1.00000
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