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HEAS Data Platform · Materials Science Database

NpTa7O19

Alexandria ALEX

Alex-ID: agm008298045 · Space group: P-6c2 (#188)

Alexandria Database API

Basic Information

Formula
NpTa7O19
Alex-ID
agm008298045
Elements
3
Sites
54
Space group
P-6c2 (#188)
Crystal system
hexagonal
Volume
688.75
ų
Cell a
6.2827
Å
Cell b
6.2827
Å
Cell c
20.1485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTa7O19
Np
2.00 · 3.7%
Ta
14.00 · 25.9%
O
38.00 · 70.4%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-3.3468
eV/atom
Corrected total energy
-560.9562
eV
Raw total energy
-534.2692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0421
eV
DOS at Fermi level
13.1956
Total magnetisation
8.0981
μB

Additional Information

Prototype ID

AB7C19_0_spg188

Decomposition

Np3Ta17O47 Ta2O5

Computed at

2024-12-09 01:14:11

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: agm008298045).

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 agm008298045
data_agm008298045
_cell_length_a     6.28265
_cell_length_b     6.28265
_cell_length_c     20.14854
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       688.74793
_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
  Np1 Np 0.66667 0.33333 0.50000 1.00000
  Np2 Np 0.66667 0.33333 0.00000 1.00000
  Ta1 Ta 0.64073 0.99907 0.15586 1.00000
  Ta2 Ta 0.64073 0.99907 0.34414 1.00000
  Ta3 Ta 0.35834 0.99907 0.65586 1.00000
  Ta4 Ta 0.35834 0.99907 0.84414 1.00000
  Ta5 Ta 0.64073 0.64166 0.65586 1.00000
  Ta6 Ta 0.64073 0.64166 0.84414 1.00000
  Ta7 Ta 0.33333 0.66667 0.00000 1.00000
  Ta8 Ta 0.33333 0.66667 0.50000 1.00000
  Ta9 Ta 0.35834 0.35927 0.34414 1.00000
  Ta10 Ta 0.35834 0.35927 0.15586 1.00000
  Ta11 Ta 0.00093 0.64166 0.34414 1.00000
  Ta12 Ta 0.00093 0.64166 0.15586 1.00000
  Ta13 Ta 0.00093 0.35927 0.65586 1.00000
  Ta14 Ta 0.00093 0.35927 0.84414 1.00000
  O1 O 0.00020 0.75472 0.84676 1.00000
  O2 O 0.00020 0.75472 0.65324 1.00000
  O3 O 0.95948 0.58446 0.25000 1.00000
  O4 O 0.75452 0.75472 0.15324 1.00000
  O5 O 0.75452 0.75472 0.34676 1.00000
  O6 O 0.95948 0.37502 0.75000 1.00000
  O7 O 0.00020 0.24548 0.34676 1.00000
  O8 O 0.00020 0.24548 0.15324 1.00000
  O9 O 0.62498 0.58446 0.75000 1.00000
  O10 O 0.66667 0.33333 0.36830 1.00000
  O11 O 0.66667 0.33333 0.63170 1.00000
  O12 O 0.66667 0.33333 0.86830 1.00000
  O13 O 0.66667 0.33333 0.13170 1.00000
  O14 O 0.41554 0.37502 0.25000 1.00000
  O15 O 0.75452 0.99980 0.84676 1.00000
  O16 O 0.75452 0.99980 0.65324 1.00000
  O17 O 0.62498 0.04052 0.25000 1.00000
  O18 O 0.57096 0.95249 0.44393 1.00000
  O19 O 0.57096 0.95249 0.05607 1.00000
  O20 O 0.24528 0.24548 0.84676 1.00000
  O21 O 0.24528 0.24548 0.65324 1.00000
  O22 O 0.41554 0.04052 0.75000 1.00000
  O23 O 0.38153 0.95249 0.55607 1.00000
  O24 O 0.38153 0.95249 0.94393 1.00000
  O25 O 0.24528 0.99980 0.15324 1.00000
  O26 O 0.24528 0.99980 0.34676 1.00000
  O27 O 0.57096 0.61847 0.94393 1.00000
  O28 O 0.57096 0.61847 0.55607 1.00000
  O29 O 0.33333 0.66667 0.16599 1.00000
  O30 O 0.33333 0.66667 0.66599 1.00000
  O31 O 0.33333 0.66667 0.83401 1.00000
  O32 O 0.33333 0.66667 0.33401 1.00000
  O33 O 0.38153 0.42904 0.44393 1.00000
  O34 O 0.38153 0.42904 0.05607 1.00000
  O35 O 0.04751 0.61847 0.44393 1.00000
  O36 O 0.04751 0.61847 0.05607 1.00000
  O37 O 0.04751 0.42904 0.55607 1.00000
  O38 O 0.04751 0.42904 0.94393 1.00000
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