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NpPa7P8

Alexandria ALEX

Alex-ID: agm047362248 · Space group: Fm-3m (#225)

Basic Information

Formula
NpPa7P8
Alex-ID
agm047362248
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
353.76
ų
Cell a
7.9385
Å
Cell b
7.9385
Å
Cell c
7.9385
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpPa7P8
Np
1.00 · 6.3%
Pa
7.00 · 43.8%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2745
eV/atom
Corrected total energy
-143.1022
eV
Raw total energy
-143.1022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.1655
Total magnetisation
3.8414
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

NpPa7P8

Computed at

2025-01-16 00:52:46

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: agm047362248).

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 agm047362248
data_agm047362248
_cell_length_a     7.93852
_cell_length_b     7.93852
_cell_length_c     7.93852
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       353.75559
_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 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.50000 0.00000 0.00000 1.00000
  Pa3 Pa 0.50000 0.50000 0.00000 1.00000
  Pa4 Pa 0.50000 0.00000 0.50000 1.00000
  Pa5 Pa 0.00000 0.00000 0.50000 1.00000
  Pa6 Pa 0.00000 0.50000 0.00000 1.00000
  Pa7 Pa 0.00000 0.50000 0.50000 1.00000
  P1 P 0.24983 0.75017 0.24983 1.00000
  P2 P 0.24983 0.24983 0.75017 1.00000
  P3 P 0.75000 0.75000 0.75000 1.00000
  P4 P 0.24983 0.75017 0.75017 1.00000
  P5 P 0.75017 0.24983 0.24983 1.00000
  P6 P 0.25000 0.25000 0.25000 1.00000
  P7 P 0.75017 0.75017 0.24983 1.00000
  P8 P 0.75017 0.24983 0.75017 1.00000
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