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Np3Sc3In5

Alexandria ALEX

Alex-ID: agm008356705 · Space group: P1 (#1)

Basic Information

Formula
Np3Sc3In5
Alex-ID
agm008356705
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
256.91
ų
Cell a
5.4282
Å
Cell b
7.0674
Å
Cell c
7.5394
Å
α angle
111.55
°
β angle
97.06
°
γ angle
101.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Sc3In5
Np
3.00 · 27.3%
Sc
3.00 · 27.3%
In
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2729
eV/atom
Formation energy
0.0108
eV/atom
Corrected total energy
-71.5457
eV
Raw total energy
-71.5457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
17.0769
Total magnetisation
8.8441
μB

Additional Information

Prototype ID

A3B3C5_97_spg1

Decomposition

ScIn2 ScIn Np

Computed at

2024-03-07 21:13:58.361544

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: agm008356705).

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 agm008356705
data_agm008356705
_cell_length_a     5.42819
_cell_length_b     7.06740
_cell_length_c     7.53940
_cell_angle_alpha  111.55327
_cell_angle_beta   97.05604
_cell_angle_gamma  101.88004
_cell_volume       256.91394
_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 0.77895 0.08642 0.10494 1.00000
  Np2 Np 0.44810 0.76388 0.90509 1.00000
  Np3 Np 0.03189 0.92402 0.85974 1.00000
  Sc1 Sc 0.63821 0.46292 0.54135 1.00000
  Sc2 Sc 0.53898 0.09879 0.71214 1.00000
  Sc3 Sc 0.91176 0.55288 0.01634 1.00000
  In1 In 0.07757 0.28339 0.64067 1.00000
  In2 In 0.73821 0.81946 0.38022 1.00000
  In3 In 0.16696 0.61889 0.44899 1.00000
  In4 In 0.38505 0.38191 0.09333 1.00000
  In5 In 0.28431 0.00742 0.29718 1.00000
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