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Np4TaO10

Alexandria ALEX

Alex-ID: agm006010066 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Np4TaO10
Alex-ID
agm006010066
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
189.64
ų
Cell a
3.7774
Å
Cell b
3.7774
Å
Cell c
15.5010
Å
α angle
83.00
°
β angle
83.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4TaO10
Np
4.00 · 26.7%
Ta
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-3.4518
eV/atom
Corrected total energy
-164.9752
eV
Raw total energy
-157.9523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
27.2556
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

Np3Ta17O47 Ta NpO2

Computed at

2023-08-09 15:02:45.486178

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: agm006010066).

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 agm006010066
data_agm006010066
_cell_length_a     3.77741
_cell_length_b     3.77741
_cell_length_c     15.50097
_cell_angle_alpha  83.00143
_cell_angle_beta   83.00143
_cell_angle_gamma  60.00000
_cell_volume       189.64314
_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 0.39776 0.39776 0.80673 1.00000
  Np2 Np 0.79916 0.79916 0.60251 1.00000
  Np3 Np 0.20084 0.20084 0.39749 1.00000
  Np4 Np 0.60224 0.60224 0.19327 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  O1 O 0.95636 0.95636 0.13091 1.00000
  O2 O 0.14963 0.14963 0.55111 1.00000
  O3 O 0.55194 0.55194 0.34417 1.00000
  O4 O 0.34344 0.34344 0.96968 1.00000
  O5 O 0.74688 0.74688 0.75935 1.00000
  O6 O 0.65656 0.65656 0.03032 1.00000
  O7 O 0.85037 0.85037 0.44889 1.00000
  O8 O 0.25312 0.25312 0.24065 1.00000
  O9 O 0.04364 0.04364 0.86909 1.00000
  O10 O 0.44806 0.44806 0.65583 1.00000
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