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Np3Sc(PaP3)2

Alexandria ALEX

Alex-ID: agm051937787 · Space group: C2/m (#12)

Basic Information

Formula
Np3Sc(PaP3)2
Alex-ID
agm051937787
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.05
ų
Cell a
6.8248
Å
Cell b
6.8248
Å
Cell c
6.8154
Å
α angle
80.37
°
β angle
99.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Sc(PaP3)2
Np
3.00 · 25.0%
Sc
1.00 · 8.3%
Pa
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-1.1192
eV/atom
Corrected total energy
-110.0405
eV
Raw total energy
-110.0405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
29.7713
Total magnetisation
12.5495
μB

Additional Information

Prototype ID

AB2C3D6_317_spg12

Decomposition

Np7PaP8 Sc5PaP6 NpPa2P3

Computed at

2025-03-12 23:07:42

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: agm051937787).

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 agm051937787
data_agm051937787
_cell_length_a     6.82480
_cell_length_b     6.82480
_cell_length_c     6.81537
_cell_angle_alpha  80.36657
_cell_angle_beta   99.63343
_cell_angle_gamma  59.99731
_cell_volume       259.05303
_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 0.16831 0.16831 0.50000 1.00000
  Np2 Np 0.83169 0.83169 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.33416 0.33416 0.00000 1.00000
  Pa2 Pa 0.66584 0.66584 0.00000 1.00000
  P1 P 0.40829 0.91866 0.24499 1.00000
  P2 P 0.24358 0.75642 0.75140 1.00000
  P3 P 0.59171 0.08134 0.75501 1.00000
  P4 P 0.08134 0.59171 0.24499 1.00000
  P5 P 0.75642 0.24358 0.24860 1.00000
  P6 P 0.91866 0.40829 0.75501 1.00000
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