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YNp(HO3)2

Alexandria ALEX

Alex-ID: agm004948166 · Space group: P-1 (#2)

Basic Information

Formula
YNp(HO3)2
Alex-ID
agm004948166
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
131.10
ų
Cell a
5.4460
Å
Cell b
5.6348
Å
Cell c
5.9552
Å
α angle
64.28
°
β angle
62.67
°
γ angle
56.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YNp(HO3)2
Y
1.00 · 10.0%
Np
1.00 · 10.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-2.7692
eV/atom
Corrected total energy
-83.3243
eV
Raw total energy
-79.1105
eV

Electronic Structure

Indirect band gap
1.1220
eV
Direct band gap
1.1281
eV
DOS at Fermi level
-0.0116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_986_spg2

Decomposition

YNpO5 H2O

Computed at

2022-07-23 12:13:15.473188

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: agm004948166).

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 agm004948166
data_agm004948166
_cell_length_a     5.44598
_cell_length_b     5.63479
_cell_length_c     5.95525
_cell_angle_alpha  64.28050
_cell_angle_beta   62.67012
_cell_angle_gamma  56.34886
_cell_volume       131.10011
_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 0.81617 0.81615 0.55153 1.00000
  Np1 Np 0.31616 0.31616 0.05153 1.00000
  H1 H 0.43492 0.72844 0.28650 1.00000
  H2 H 0.19737 0.90387 0.81643 1.00000
  O1 O 0.55059 0.20864 0.27188 1.00000
  O2 O 0.23514 0.90272 0.29811 1.00000
  O3 O 0.94776 0.54136 0.28351 1.00000
  O4 O 0.39719 0.72961 0.80491 1.00000
  O5 O 0.68458 0.09092 0.81960 1.00000
  O6 O 0.08171 0.42373 0.83121 1.00000
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