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Np5Sc4

Alexandria ALEX

Alex-ID: agm009487246 · Space group: P-1 (#2)

Basic Information

Formula
Np5Sc4
Alex-ID
agm009487246
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
198.30
ų
Cell a
3.4229
Å
Cell b
8.5598
Å
Cell c
7.5761
Å
α angle
68.29
°
β angle
74.35
°
γ angle
87.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5Sc4
Np
5.00 · 55.6%
Sc
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2403
eV/atom
Formation energy
0.2403
eV/atom
Corrected total energy
-87.8669
eV
Raw total energy
-87.8669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
19.2042
Total magnetisation
0.3785
μB

Additional Information

Prototype ID

A4B5_672_spg12

Decomposition

Sc Np

Computed at

2024-03-08 03:19:43.427642

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: agm009487246).

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 agm009487246
data_agm009487246
_cell_length_a     3.42292
_cell_length_b     8.55979
_cell_length_c     7.57607
_cell_angle_alpha  68.29302
_cell_angle_beta   74.34691
_cell_angle_gamma  87.03407
_cell_volume       198.29912
_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 0.41968 0.02907 0.30961 1.00000
  Np2 Np 0.58032 0.97093 0.69039 1.00000
  Np3 Np 0.07616 0.75577 0.75291 1.00000
  Np4 Np 0.92384 0.24423 0.24709 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.45780 0.61940 0.12114 1.00000
  Sc2 Sc 0.54220 0.38060 0.87886 1.00000
  Sc3 Sc 0.21315 0.32017 0.55105 1.00000
  Sc4 Sc 0.78685 0.67983 0.44895 1.00000
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