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Y2Np3O10

Alexandria ALEX

Alex-ID: agm008060643 · Space group: C2/m (#12)

Basic Information

Formula
Y2Np3O10
Alex-ID
agm008060643
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.26
ų
Cell a
6.5416
Å
Cell b
6.5416
Å
Cell c
8.4393
Å
α angle
50.19
°
β angle
129.81
°
γ angle
131.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Np3O10
Y
2.00 · 13.3%
Np
3.00 · 20.0%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-3.6973
eV/atom
Corrected total energy
-156.7902
eV
Raw total energy
-149.7673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
20.5750
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

A2B3C10_22_spg12

Decomposition

YNp3O8 YNpO4

Computed at

2025-01-05 20:52:26

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: agm008060643).

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 agm008060643
data_agm008060643
_cell_length_a     6.54160
_cell_length_b     6.54160
_cell_length_c     8.43927
_cell_angle_alpha  50.18631
_cell_angle_beta   129.81369
_cell_angle_gamma  131.63079
_cell_volume       192.26404
_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 0.80189 0.19811 0.70059 1.00000
  Y2 Y 0.19811 0.80189 0.29941 1.00000
  Np1 Np 0.59910 0.40090 0.89933 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.40090 0.59910 0.10067 1.00000
  O1 O 0.73869 0.73869 0.00000 1.00000
  O2 O 0.15794 0.34216 0.60206 1.00000
  O3 O 0.55453 0.95636 0.19381 1.00000
  O4 O 0.26131 0.26131 0.00000 1.00000
  O5 O 0.95636 0.55453 0.80619 1.00000
  O6 O 0.65784 0.84206 0.60206 1.00000
  O7 O 0.04364 0.44547 0.19381 1.00000
  O8 O 0.34216 0.15794 0.39794 1.00000
  O9 O 0.44547 0.04364 0.80619 1.00000
  O10 O 0.84206 0.65784 0.39794 1.00000
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