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NpU7O16

Alexandria ALEX

Alex-ID: agm023767286 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NpU7O16
Alex-ID
agm023767286
Elements
3
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.79
ų
Cell a
7.6664
Å
Cell b
7.6664
Å
Cell c
6.6430
Å
α angle
73.24
°
β angle
106.76
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpU7O16
Np
1.00 · 4.2%
U
7.00 · 29.2%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-3.7160
eV/atom
Corrected total energy
-260.4722
eV
Raw total energy
-249.2356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
47.5921
Total magnetisation
-9.5114
μB

Additional Information

Prototype ID

AB7C16_1_spg8

Decomposition

NpU4O10 UO2

Computed at

2025-02-05 23:56:42

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: agm023767286).

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 agm023767286
data_agm023767286
_cell_length_a     7.66641
_cell_length_b     7.66641
_cell_length_c     6.64298
_cell_angle_alpha  73.24007
_cell_angle_beta   106.75993
_cell_angle_gamma  120.01497
_cell_volume       318.78518
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.74964 0.74964 0.50000 1.00000
  U2 U 0.75003 0.24997 0.50030 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  U4 U 0.25036 0.25036 0.50000 1.00000
  U5 U 0.50000 0.00000 0.00000 1.00000
  U6 U 0.24997 0.75003 0.49970 1.00000
  U7 U 0.00000 0.50000 0.00000 1.00000
  O1 O 0.93668 0.06332 0.62203 1.00000
  O2 O 0.80896 0.19104 0.87380 1.00000
  O3 O 0.56254 0.93808 0.37569 1.00000
  O4 O 0.80862 0.68131 0.87227 1.00000
  O5 O 0.68131 0.80862 0.12773 1.00000
  O6 O 0.93808 0.56254 0.62431 1.00000
  O7 O 0.31217 0.68783 0.87168 1.00000
  O8 O 0.43651 0.56349 0.62187 1.00000
  O9 O 0.56349 0.43651 0.37813 1.00000
  O10 O 0.68783 0.31217 0.12832 1.00000
  O11 O 0.06192 0.43746 0.37569 1.00000
  O12 O 0.43746 0.06192 0.62431 1.00000
  O13 O 0.31869 0.19138 0.87227 1.00000
  O14 O 0.19138 0.31869 0.12773 1.00000
  O15 O 0.06332 0.93668 0.37797 1.00000
  O16 O 0.19104 0.80896 0.12620 1.00000
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