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Ce2NpO5

Alexandria ALEX

Alex-ID: agm005998031 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ce2NpO5
Alex-ID
agm005998031
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
223.81
ų
Cell a
3.5002
Å
Cell b
6.3221
Å
Cell c
10.1142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NpO5
Ce
4.00 · 25.0%
Np
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-3.6314
eV/atom
Corrected total energy
-157.3015
eV
Raw total energy
-150.2786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
32.7252
Total magnetisation
10.0127
μB

Additional Information

Prototype ID

AB2C5_138_spg55

Decomposition

Ce6NpO12 Np7O12 Np

Computed at

2023-09-02 20:48:00

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: agm005998031).

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 agm005998031
data_agm005998031
_cell_length_a     3.50019
_cell_length_b     6.32212
_cell_length_c     10.11416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.81255
_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 0.50000 0.51956 0.17143 1.00000
  Ce2 Ce 0.50000 0.48044 0.82857 1.00000
  Ce3 Ce 0.50000 0.98044 0.67143 1.00000
  Ce4 Ce 0.50000 0.01956 0.32857 1.00000
  Np1 Np 0.00000 0.50000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.82577 0.19881 1.00000
  O4 O 0.00000 0.17423 0.80119 1.00000
  O5 O 0.00000 0.67423 0.69881 1.00000
  O6 O 0.00000 0.32577 0.30119 1.00000
  O7 O 0.50000 0.65651 0.40127 1.00000
  O8 O 0.50000 0.34349 0.59873 1.00000
  O9 O 0.50000 0.84349 0.90127 1.00000
  O10 O 0.50000 0.15651 0.09873 1.00000
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