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NpZn2O5

Alexandria ALEX

Alex-ID: agm005877499 · Space group: Cm (#8)

Basic Information

Formula
NpZn2O5
Alex-ID
agm005877499
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
163.89
ų
Cell a
6.1938
Å
Cell b
5.8506
Å
Cell c
5.8507
Å
α angle
67.91
°
β angle
62.78
°
γ angle
62.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZn2O5
Np
1.00 · 12.5%
Zn
2.00 · 25.0%
O
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2554
eV/atom
Formation energy
-2.2698
eV/atom
Corrected total energy
-58.4466
eV
Raw total energy
-54.9352
eV

Electronic Structure

Indirect band gap
0.3840
eV
Direct band gap
0.3859
eV
DOS at Fermi level
1.2522
Total magnetisation
1.0003
μB

Additional Information

Prototype ID

AB2C5_1381_spg8

Decomposition

NpO3 ZnO

Computed at

2023-09-03 08:25:22

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: agm005877499).

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 agm005877499
data_agm005877499
_cell_length_a     6.19384
_cell_length_b     5.85062
_cell_length_c     5.85068
_cell_angle_alpha  67.90672
_cell_angle_beta   62.78341
_cell_angle_gamma  62.78431
_cell_volume       163.89032
_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 0.97401 0.01910 0.01911 1.00000
  Zn1 Zn 0.63455 0.61051 0.03523 1.00000
  Zn2 Zn 0.63455 0.03523 0.61051 1.00000
  O1 O 0.66821 0.28881 0.28881 1.00000
  O2 O 0.95857 0.32214 0.76116 1.00000
  O3 O 0.95854 0.76116 0.32214 1.00000
  O4 O 0.38797 0.84920 0.84921 1.00000
  O5 O 0.78360 0.89084 0.89083 1.00000
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