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Np(AuO3)2

Alexandria ALEX

Alex-ID: agm005653748 · Space group: C2/c (#15)

Basic Information

Formula
Np(AuO3)2
Alex-ID
agm005653748
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
316.63
ų
Cell a
6.4774
Å
Cell b
7.1209
Å
Cell c
7.1209
Å
α angle
97.91
°
β angle
98.67
°
γ angle
98.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(AuO3)2
Np
2.00 · 11.1%
Au
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1921
eV/atom
Formation energy
-1.5108
eV/atom
Corrected total energy
-125.6837
eV
Raw total energy
-117.2562
eV

Electronic Structure

Indirect band gap
0.0116
eV
Direct band gap
0.0138
eV
DOS at Fermi level
4.6649
Total magnetisation
2.0691
μB

Additional Information

Prototype ID

AB2C6_2999_spg15

Decomposition

Au2O3 NpO3

Computed at

2023-07-09 02:42:02.597131

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: agm005653748).

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 agm005653748
data_agm005653748
_cell_length_a     6.47739
_cell_length_b     7.12091
_cell_length_c     7.12091
_cell_angle_alpha  97.90778
_cell_angle_beta   98.67371
_cell_angle_gamma  98.67373
_cell_volume       316.63244
_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 0.25000 0.90578 0.09422 1.00000
  Np2 Np 0.75000 0.09422 0.90578 1.00000
  Au1 Au 0.20752 0.36157 0.35433 1.00000
  Au2 Au 0.29248 0.64567 0.63843 1.00000
  Au3 Au 0.79248 0.63843 0.64567 1.00000
  Au4 Au 0.70752 0.35433 0.36157 1.00000
  O1 O 0.45298 0.25119 0.45956 1.00000
  O2 O 0.04702 0.54044 0.74881 1.00000
  O3 O 0.54702 0.74881 0.54044 1.00000
  O4 O 0.95298 0.45956 0.25119 1.00000
  O5 O 0.85007 0.10644 0.68082 1.00000
  O6 O 0.64993 0.31918 0.89356 1.00000
  O7 O 0.14993 0.89356 0.31918 1.00000
  O8 O 0.35007 0.68082 0.10644 1.00000
  O9 O 0.14382 0.15453 0.08348 1.00000
  O10 O 0.35618 0.91652 0.84547 1.00000
  O11 O 0.85618 0.84547 0.91652 1.00000
  O12 O 0.64382 0.08348 0.15453 1.00000
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