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Np2PaO6

Alexandria ALEX

Alex-ID: agm005751065 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Np2PaO6
Alex-ID
agm005751065
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
120.29
ų
Cell a
3.8381
Å
Cell b
5.4363
Å
Cell c
6.6563
Å
α angle
114.10
°
β angle
106.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2PaO6
Np
2.00 · 22.2%
Pa
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-3.7901
eV/atom
Corrected total energy
-99.2401
eV
Raw total energy
-95.0264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
15.0999
Total magnetisation
7.0001
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Np2PaO6

Computed at

2023-07-09 01:48:14.198073

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: agm005751065).

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 agm005751065
data_agm005751065
_cell_length_a     3.83806
_cell_length_b     5.43630
_cell_length_c     6.65629
_cell_angle_alpha  114.10170
_cell_angle_beta   106.75600
_cell_angle_gamma  90.00001
_cell_volume       120.28620
_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 0.33165 0.33164 0.66328 1.00000
  Np2 Np 0.66835 0.66836 0.33672 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  O1 O 0.83665 0.08323 0.67330 1.00000
  O2 O 0.16335 0.40993 0.32670 1.00000
  O3 O 0.16335 0.91677 0.32670 1.00000
  O4 O 0.50000 0.24244 1.00000 1.00000
  O5 O 0.83665 0.59007 0.67330 1.00000
  O6 O 0.50000 0.75756 0.00000 1.00000
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