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Na3NpTa2Ti2O12

Alexandria ALEX

Alex-ID: agm010786096 · Space group: P1 (#1)

Basic Information

Formula
Na3NpTa2Ti2O12
Alex-ID
agm010786096
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
236.60
ų
Cell a
5.4652
Å
Cell b
5.5406
Å
Cell c
7.8140
Å
α angle
89.88
°
β angle
90.02
°
γ angle
90.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3NpTa2Ti2O12
Na
3.00 · 15.0%
Np
1.00 · 5.0%
Ta
2.00 · 10.0%
Ti
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-3.1489
eV/atom
Corrected total energy
-178.8691
eV
Raw total energy
-170.4416
eV

Electronic Structure

Indirect band gap
0.0037
eV
Direct band gap
0.1074
eV
DOS at Fermi level
6.8956
Total magnetisation
3.9142
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

NaTaO3 NaTi2O4 NpO2

Computed at

2024-11-08 03:33:01.375720

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: agm010786096).

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 agm010786096
data_agm010786096
_cell_length_a     5.46525
_cell_length_b     5.54060
_cell_length_c     7.81398
_cell_angle_alpha  89.88001
_cell_angle_beta   90.01530
_cell_angle_gamma  90.60259
_cell_volume       236.59945
_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 0.49656 0.47805 0.25092 1.00000
  Na2 Na 0.00330 0.98054 0.24962 1.00000
  Na3 Na 0.50747 0.53218 0.75024 1.00000
  Np1 Np 0.99997 0.04859 0.74933 1.00000
  Ta1 Ta 0.50112 0.99817 0.49048 1.00000
  Ta2 Ta 0.00379 0.50731 0.00959 1.00000
  Ti1 Ti 0.49925 0.00500 0.99941 1.00000
  Ti2 Ti 0.00567 0.50292 0.49982 1.00000
  O1 O 0.56166 0.02511 0.24744 1.00000
  O2 O 0.92720 0.50470 0.25220 1.00000
  O3 O 0.41394 0.97356 0.75055 1.00000
  O4 O 0.06738 0.48587 0.74934 1.00000
  O5 O 0.20226 0.20062 0.01919 1.00000
  O6 O 0.28874 0.70599 0.46465 1.00000
  O7 O 0.79661 0.79393 0.54138 1.00000
  O8 O 0.71738 0.27572 0.95047 1.00000
  O9 O 0.79635 0.79524 0.95831 1.00000
  O10 O 0.71834 0.27620 0.55047 1.00000
  O11 O 0.20101 0.20123 0.48029 1.00000
  O12 O 0.29198 0.70908 0.03630 1.00000
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