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Np(BO3)2

Alexandria ALEX

Alex-ID: agm005725899 · Space group: C2/c (#15)

Basic Information

Formula
Np(BO3)2
Alex-ID
agm005725899
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
203.35
ų
Cell a
4.6655
Å
Cell b
7.2901
Å
Cell c
7.2901
Å
α angle
78.89
°
β angle
115.09
°
γ angle
115.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(BO3)2
Np
2.00 · 11.1%
B
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
-2.8424
eV/atom
Corrected total energy
-163.2536
eV
Raw total energy
-154.8261
eV

Electronic Structure

Indirect band gap
0.5160
eV
Direct band gap
0.5445
eV
DOS at Fermi level
0.2281
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_1818_spg15

Decomposition

NpO3 B2O3

Computed at

2023-07-06 12:06:46.593413

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: agm005725899).

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 agm005725899
data_agm005725899
_cell_length_a     4.66547
_cell_length_b     7.29005
_cell_length_c     7.29005
_cell_angle_alpha  78.89147
_cell_angle_beta   115.08697
_cell_angle_gamma  115.08697
_cell_volume       203.34747
_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 0.73132 0.26868 1.00000
  Np2 Np 0.75000 0.26868 0.73132 1.00000
  B1 B 0.23552 0.35558 0.21089 1.00000
  B2 B 0.26448 0.78911 0.64442 1.00000
  B3 B 0.76448 0.64442 0.78911 1.00000
  B4 B 0.73552 0.21089 0.35558 1.00000
  O1 O 0.49887 0.28954 0.37114 1.00000
  O2 O 0.00113 0.62886 0.71046 1.00000
  O3 O 0.50113 0.71046 0.62886 1.00000
  O4 O 0.99887 0.37114 0.28954 1.00000
  O5 O 0.92524 0.17099 0.58699 1.00000
  O6 O 0.57476 0.41301 0.82901 1.00000
  O7 O 0.07476 0.82901 0.41301 1.00000
  O8 O 0.42524 0.58699 0.17099 1.00000
  O9 O 0.07869 0.25203 0.02551 1.00000
  O10 O 0.42131 0.97449 0.74797 1.00000
  O11 O 0.92131 0.74797 0.97449 1.00000
  O12 O 0.57869 0.02551 0.25203 1.00000
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