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Np2O3

Alexandria ALEX

Alex-ID: agm005248988 · Space group: R-3c (#167)

Basic Information

Formula
Np2O3
Alex-ID
agm005248988
Elements
2
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
156.17
ų
Cell a
6.1262
Å
Cell b
6.1262
Å
Cell c
6.1262
Å
α angle
58.28
°
β angle
58.28
°
γ angle
58.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2O3
Np
4.00 · 40.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1226
eV/atom
Formation energy
-3.1246
eV/atom
Corrected total energy
-112.7586
eV
Raw total energy
-108.5448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
24.0753
Total magnetisation
16.0006
μB

Additional Information

Prototype ID

A2B3_28_spg15

Decomposition

Np7O12 Np

Computed at

2023-04-21 08:22:48.980626

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: agm005248988).

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 agm005248988
data_agm005248988
_cell_length_a     6.12616
_cell_length_b     6.12616
_cell_length_c     6.12616
_cell_angle_alpha  58.28097
_cell_angle_beta   58.28097
_cell_angle_gamma  58.28097
_cell_volume       156.17274
_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 0.63858 0.63858 0.63858 1.00000
  Np2 Np 0.86142 0.86142 0.86142 1.00000
  Np3 Np 0.13858 0.13858 0.13858 1.00000
  Np4 Np 0.36142 0.36142 0.36142 1.00000
  O1 O 0.25000 0.96757 0.53243 1.00000
  O2 O 0.53243 0.25000 0.96757 1.00000
  O3 O 0.96757 0.53243 0.25000 1.00000
  O4 O 0.03243 0.46757 0.75000 1.00000
  O5 O 0.46757 0.75000 0.03243 1.00000
  O6 O 0.75000 0.03243 0.46757 1.00000
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