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Np5(ScIn)2

Alexandria ALEX

Alex-ID: agm009959618 · Space group: P1 (#1)

Basic Information

Formula
Np5(ScIn)2
Alex-ID
agm009959618
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
199.08
ų
Cell a
3.4689
Å
Cell b
7.4764
Å
Cell c
8.7031
Å
α angle
110.14
°
β angle
109.79
°
γ angle
86.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5(ScIn)2
Np
5.00 · 55.6%
Sc
2.00 · 22.2%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2867
eV/atom
Formation energy
0.1005
eV/atom
Corrected total energy
-82.0012
eV
Raw total energy
-82.0012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
19.0367
Total magnetisation
0.9155
μB

Additional Information

Prototype ID

A2B2C5_698_spg12

Decomposition

ScIn Np

Computed at

2024-04-01 05:52:37

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: agm009959618).

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 agm009959618
data_agm009959618
_cell_length_a     3.46887
_cell_length_b     7.47642
_cell_length_c     8.70314
_cell_angle_alpha  110.13714
_cell_angle_beta   109.79120
_cell_angle_gamma  86.17388
_cell_volume       199.08079
_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 0.28298 0.59561 0.14422 1.00000
  Np2 Np 0.57332 0.26476 0.08534 1.00000
  Np3 Np 0.94889 0.08120 0.89780 1.00000
  Np4 Np 0.69702 0.78811 0.06732 1.00000
  Np5 Np 0.76000 0.73581 0.78653 1.00000
  Sc1 Sc 0.40326 0.13134 0.34020 1.00000
  Sc2 Sc 0.33282 0.35247 0.75708 1.00000
  In1 In 0.06741 0.91411 0.51680 1.00000
  In2 In 0.02885 0.50049 0.45529 1.00000
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