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NpPa4O10

Alexandria ALEX

Alex-ID: agm006010422 · Space group: R-3m (#166)

Basic Information

Formula
NpPa4O10
Alex-ID
agm006010422
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.37
ų
Cell a
15.9029
Å
Cell b
15.9029
Å
Cell c
15.9029
Å
α angle
13.98
°
β angle
13.98
°
γ angle
13.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpPa4O10
Np
1.00 · 6.7%
Pa
4.00 · 26.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-3.9779
eV/atom
Corrected total energy
-160.1866
eV
Raw total energy
-153.1637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7314
Total magnetisation
6.9301
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

NpPa4O10

Computed at

2023-08-10 12:17:40.682686

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: agm006010422).

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 agm006010422
data_agm006010422
_cell_length_a     15.90293
_cell_length_b     15.90293
_cell_length_c     15.90293
_cell_angle_alpha  13.98283
_cell_angle_beta   13.98283
_cell_angle_gamma  13.98283
_cell_volume       204.37043
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.60079 0.60079 0.60079 1.00000
  Pa2 Pa 0.20015 0.20015 0.20015 1.00000
  Pa3 Pa 0.79985 0.79985 0.79985 1.00000
  Pa4 Pa 0.39921 0.39921 0.39921 1.00000
  O1 O 0.05190 0.05190 0.05190 1.00000
  O2 O 0.85004 0.85004 0.85004 1.00000
  O3 O 0.45020 0.45020 0.45020 1.00000
  O4 O 0.64822 0.64822 0.64822 1.00000
  O5 O 0.24974 0.24974 0.24974 1.00000
  O6 O 0.35178 0.35178 0.35178 1.00000
  O7 O 0.14996 0.14996 0.14996 1.00000
  O8 O 0.75026 0.75026 0.75026 1.00000
  O9 O 0.94810 0.94810 0.94810 1.00000
  O10 O 0.54980 0.54980 0.54980 1.00000
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