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HEAS Data Platform · Materials Science Database

Np2Sc2Ni3

Alexandria ALEX

Alex-ID: agm010038030 · Space group: C2 (#5)

Basic Information

Formula
Np2Sc2Ni3
Alex-ID
agm010038030
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
244.56
ų
Cell a
6.7981
Å
Cell b
6.7981
Å
Cell c
7.0825
Å
α angle
60.68
°
β angle
60.68
°
γ angle
67.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Sc2Ni3
Np
4.00 · 28.6%
Sc
4.00 · 28.6%
Ni
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3114
eV/atom
Formation energy
-0.0574
eV/atom
Corrected total energy
-112.5954
eV
Raw total energy
-112.5954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
20.1198
Total magnetisation
6.6726
μB

Additional Information

Prototype ID

A2B2C3_803_spg24

Decomposition

ScNi ScNi2 Np

Computed at

2024-04-01 07:42:14

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: agm010038030).

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 agm010038030
data_agm010038030
_cell_length_a     6.79811
_cell_length_b     6.79811
_cell_length_c     7.08251
_cell_angle_alpha  60.67915
_cell_angle_beta   60.67915
_cell_angle_gamma  67.67099
_cell_volume       244.55834
_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 0.94531 0.55003 0.37659 1.00000
  Np2 Np 0.44997 0.05469 0.62341 1.00000
  Np3 Np 0.63782 0.88093 0.31418 1.00000
  Np4 Np 0.11907 0.36218 0.68582 1.00000
  Sc1 Sc 0.55321 0.52682 0.18746 1.00000
  Sc2 Sc 0.47318 0.44679 0.81254 1.00000
  Sc3 Sc 0.99144 0.09115 0.23650 1.00000
  Sc4 Sc 0.90885 0.00856 0.76350 1.00000
  Ni1 Ni 0.23139 0.76861 0.50000 1.00000
  Ni2 Ni 0.19125 0.80875 0.00000 1.00000
  Ni3 Ni 0.01312 0.55726 0.97184 1.00000
  Ni4 Ni 0.44274 0.98688 0.02816 1.00000
  Ni5 Ni 0.77395 0.73163 0.71093 1.00000
  Ni6 Ni 0.26837 0.22605 0.28907 1.00000
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