NaTiV(P2O7)2

Alexandria ALEX

Alex-ID: agm011024292 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaTiV(P2O7)2

Alex-ID

agm011024292

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

276.25

Å³

Cell a

4.9148

Cell b

7.1207

Cell c

8.2159

α angle

90.37

β angle

90.46

γ angle

73.91

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaTiV(P2O7)2

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0129

eV/atom

Formation energy

-2.8180

eV/atom

Corrected total energy

-168.5646

Raw total energy

-157.0505

Electronic Structure

Indirect band gap

1.7064

Direct band gap

1.7248

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

TiP2O7 NaVP2O7

Computed at

2024-04-08 17:43:09

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: agm011024292).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011024292
data_agm011024292
_cell_length_a     4.91479
_cell_length_b     7.12071
_cell_length_c     8.21592
_cell_angle_alpha  90.37033
_cell_angle_beta   90.45848
_cell_angle_gamma  73.90587
_cell_volume       276.25008
_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 0.21437 0.26571 0.91515 1.00000
  Ti1 Ti 0.78046 0.73751 0.00582 1.00000
  V1 V 0.21652 0.27094 0.49893 1.00000
  P1 P 0.38540 0.50659 0.19773 1.00000
  P2 P 0.23448 0.88372 0.76292 1.00000
  P3 P 0.75764 0.11719 0.26559 1.00000
  P4 P 0.61420 0.50218 0.68845 1.00000
  O1 O 0.02537 0.17509 0.30585 1.00000
  O2 O 0.14448 0.07356 0.67078 1.00000
  O3 O 0.14406 0.55054 0.07002 1.00000
  O4 O 0.28697 0.49878 0.36942 1.00000
  O5 O 0.42135 0.36566 0.68907 1.00000
  O6 O 0.58069 0.09437 0.41068 1.00000
  O7 O 0.56571 0.28589 0.14325 1.00000
  O8 O 0.41931 0.71994 0.64411 1.00000
  O9 O 0.42692 0.90356 0.91055 1.00000
  O10 O 0.57691 0.64115 0.17475 1.00000
  O11 O 0.72932 0.51830 0.86297 1.00000
  O12 O 0.84571 0.45489 0.56311 1.00000
  O13 O 0.82405 0.93886 0.14890 1.00000
  O14 O 0.98198 0.81878 0.82463 1.00000

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