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YNp2O6

Alexandria ALEX

Alex-ID: agm014642389 · Space group: Immm (#71)

Basic Information

Formula
YNp2O6
Alex-ID
agm014642389
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
115.74
ų
Cell a
6.5449
Å
Cell b
6.5449
Å
Cell c
6.5449
Å
α angle
146.13
°
β angle
131.59
°
γ angle
60.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YNp2O6
Y
1.00 · 11.1%
Np
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-3.6831
eV/atom
Corrected total energy
-95.2418
eV
Raw total energy
-91.0281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
14.6193
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C6_43_spg12

Decomposition

YNp3O8 YNpO4

Computed at

2024-12-29 00:10:00

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: agm014642389).

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 agm014642389
data_agm014642389
_cell_length_a     6.54485
_cell_length_b     6.54485
_cell_length_c     6.54485
_cell_angle_alpha  146.13409
_cell_angle_beta   131.59225
_cell_angle_gamma  60.38503
_cell_volume       115.73963
_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
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Np1 Np 0.83455 0.33455 0.50000 1.00000
  Np2 Np 0.16545 0.66545 0.50000 1.00000
  O1 O 0.58388 0.82912 0.75476 1.00000
  O2 O 0.92564 0.17088 0.75476 1.00000
  O3 O 0.41612 0.17088 0.24524 1.00000
  O4 O 0.75962 0.50000 0.25962 1.00000
  O5 O 0.07436 0.82912 0.24524 1.00000
  O6 O 0.24038 0.50000 0.74038 1.00000
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