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NpScSi3

Alexandria ALEX

Alex-ID: agm017493034 · Space group: Cmcm (#63)

Basic Information

Formula
NpScSi3
Alex-ID
agm017493034
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
182.40
ų
Cell a
12.1662
Å
Cell b
12.1662
Å
Cell c
3.8626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpScSi3
Np
2.00 · 20.0%
Sc
2.00 · 20.0%
Si
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.4796
eV/atom
Corrected total energy
-75.8790
eV
Raw total energy
-75.8790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
14.5362
Total magnetisation
7.5693
μB

Additional Information

Prototype ID

ABC3_7215_spg11

Decomposition

NpSi3 ScSi NpSi

Computed at

2025-02-28 19:44:49

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: agm017493034).

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 agm017493034
data_agm017493034
_cell_length_a     12.16618
_cell_length_b     12.16618
_cell_length_c     3.86263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.39584
_cell_volume       182.39789
_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 0.92699 0.07301 0.25000 1.00000
  Np2 Np 0.07301 0.92699 0.75000 1.00000
  Sc1 Sc 0.20396 0.79604 0.25000 1.00000
  Sc2 Sc 0.79604 0.20396 0.75000 1.00000
  Si1 Si 0.62205 0.37795 0.25000 1.00000
  Si2 Si 0.37795 0.62205 0.75000 1.00000
  Si3 Si 0.52565 0.47435 0.25000 1.00000
  Si4 Si 0.47435 0.52565 0.75000 1.00000
  Si5 Si 0.68102 0.31898 0.75000 1.00000
  Si6 Si 0.31898 0.68102 0.25000 1.00000
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