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CeNp7O16

Alexandria ALEX

Alex-ID: agm023769876 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeNp7O16
Alex-ID
agm023769876
Elements
3
Sites
24
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
315.21
ų
Cell a
7.6397
Å
Cell b
7.6397
Å
Cell c
5.4007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNp7O16
Ce
1.00 · 4.2%
Np
7.00 · 29.2%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-3.6375
eV/atom
Corrected total energy
-263.1503
eV
Raw total energy
-251.9136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
50.6814
Total magnetisation
21.0001
μB

Additional Information

Prototype ID

AB7C16_2_spg115

Decomposition

CeNp2O6 NpO2

Computed at

2025-01-27 11:57:51

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: agm023769876).

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 agm023769876
data_agm023769876
_cell_length_a     7.63966
_cell_length_b     7.63966
_cell_length_c     5.40066
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.20679
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.25070 0.25070 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.00000 1.00000
  Np3 Np 0.25070 0.74930 0.50000 1.00000
  Np4 Np 0.50000 0.00000 0.00000 1.00000
  Np5 Np 0.74930 0.25070 0.50000 1.00000
  Np6 Np 0.50000 0.50000 0.00000 1.00000
  Np7 Np 0.74930 0.74930 0.50000 1.00000
  O1 O 0.25537 0.00000 0.25385 1.00000
  O2 O 0.00000 0.25537 0.25385 1.00000
  O3 O 0.00000 0.25537 0.74615 1.00000
  O4 O 0.25537 0.00000 0.74615 1.00000
  O5 O 0.25148 0.50000 0.24990 1.00000
  O6 O 0.00000 0.74463 0.25385 1.00000
  O7 O 0.00000 0.74463 0.74615 1.00000
  O8 O 0.25148 0.50000 0.75010 1.00000
  O9 O 0.74463 0.00000 0.25385 1.00000
  O10 O 0.50000 0.25148 0.24990 1.00000
  O11 O 0.50000 0.25148 0.75010 1.00000
  O12 O 0.74463 0.00000 0.74615 1.00000
  O13 O 0.74852 0.50000 0.24990 1.00000
  O14 O 0.50000 0.74852 0.24990 1.00000
  O15 O 0.50000 0.74852 0.75010 1.00000
  O16 O 0.74852 0.50000 0.75010 1.00000
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