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ZrNp4O10

Alexandria ALEX

Alex-ID: agm006010185 · Space group: R-3m (#166)

Basic Information

Formula
ZrNp4O10
Alex-ID
agm006010185
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.23
ų
Cell a
3.7851
Å
Cell b
3.7851
Å
Cell c
15.5665
Å
α angle
83.02
°
β angle
83.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNp4O10
Zr
1.00 · 6.7%
Np
4.00 · 26.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-3.6018
eV/atom
Corrected total energy
-163.9204
eV
Raw total energy
-156.8975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
28.5404
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

NpO2 ZrO2

Computed at

2023-08-08 11:57:50.004098

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: agm006010185).

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 agm006010185
data_agm006010185
_cell_length_a     3.78514
_cell_length_b     3.78514
_cell_length_c     15.56651
_cell_angle_alpha  83.01672
_cell_angle_beta   83.01672
_cell_angle_gamma  60.00000
_cell_volume       191.23369
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.39829 0.39829 0.80512 1.00000
  Np2 Np 0.79937 0.79937 0.60189 1.00000
  Np3 Np 0.20063 0.20063 0.39811 1.00000
  Np4 Np 0.60171 0.60171 0.19488 1.00000
  O1 O 0.95256 0.95256 0.14232 1.00000
  O2 O 0.14976 0.14976 0.55071 1.00000
  O3 O 0.55117 0.55117 0.34648 1.00000
  O4 O 0.34787 0.34787 0.95639 1.00000
  O5 O 0.74832 0.74832 0.75504 1.00000
  O6 O 0.65213 0.65213 0.04361 1.00000
  O7 O 0.85024 0.85024 0.44929 1.00000
  O8 O 0.25168 0.25168 0.24496 1.00000
  O9 O 0.04744 0.04744 0.85768 1.00000
  O10 O 0.44883 0.44883 0.65352 1.00000
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