Navigation

HEAS Data Platform · Materials Science Database

Np4BO12

Alexandria ALEX

Alex-ID: agm099516985 · Space group: P1 (#1)

Basic Information

Formula
Np4BO12
Alex-ID
agm099516985
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
246.38
ų
Cell a
3.7724
Å
Cell b
7.7229
Å
Cell c
8.4627
Å
α angle
92.05
°
β angle
89.62
°
γ angle
90.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4BO12
Np
4.00 · 23.5%
B
1.00 · 5.9%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
-3.1010
eV/atom
Corrected total energy
-170.6555
eV
Raw total energy
-162.2280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
19.8802
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB4C12_863_spg1

Decomposition

Np2O5 NpO3 B2O3

Computed at

2025-04-13 07:55:57

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: agm099516985).

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 agm099516985
data_agm099516985
_cell_length_a     3.77240
_cell_length_b     7.72291
_cell_length_c     8.46273
_cell_angle_alpha  92.05460
_cell_angle_beta   89.61577
_cell_angle_gamma  90.58753
_cell_volume       246.37578
_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 0.96979 0.84513 0.07819 1.00000
  Np2 Np 0.99831 0.07368 0.66376 1.00000
  Np3 Np 0.30541 0.56896 0.74974 1.00000
  Np4 Np 0.88365 0.41677 0.36127 1.00000
  B1 B 0.57146 0.01867 0.36166 1.00000
  O1 O 0.46573 0.94401 0.22123 1.00000
  O2 O 0.00361 0.04563 0.96720 1.00000
  O3 O 0.39033 0.38457 0.26876 1.00000
  O4 O 0.61912 0.58864 0.56791 1.00000
  O5 O 0.92318 0.51624 0.88341 1.00000
  O6 O 0.44774 0.97783 0.50919 1.00000
  O7 O 0.44692 0.75170 0.95764 1.00000
  O8 O 0.55550 0.16228 0.76139 1.00000
  O9 O 0.86338 0.13050 0.36359 1.00000
  O10 O 0.08879 0.33843 0.59771 1.00000
  O11 O 0.94479 0.66140 0.22414 1.00000
  O12 O 0.02229 0.82554 0.71322 1.00000
Get direct link