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Np4ScAs5

Alexandria ALEX

Alex-ID: agm006102448 · Space group: Immm (#71)

Basic Information

Formula
Np4ScAs5
Alex-ID
agm006102448
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.69
ų
Cell a
4.0546
Å
Cell b
5.7584
Å
Cell c
10.7725
Å
α angle
105.50
°
β angle
100.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4ScAs5
Np
4.00 · 40.0%
Sc
1.00 · 10.0%
As
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.8122
eV/atom
Corrected total energy
-89.4640
eV
Raw total energy
-89.4640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
31.5939
Total magnetisation
15.5065
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

ScAs NpAs

Computed at

2023-10-18 02:04:15

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: agm006102448).

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 agm006102448
data_agm006102448
_cell_length_a     4.05455
_cell_length_b     5.75836
_cell_length_c     10.77248
_cell_angle_alpha  105.50198
_cell_angle_beta   100.84719
_cell_angle_gamma  89.99999
_cell_volume       237.69499
_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 0.40108 0.40108 0.80217 1.00000
  Np2 Np 0.80254 0.80254 0.60508 1.00000
  Np3 Np 0.19746 0.19746 0.39492 1.00000
  Np4 Np 0.59892 0.59892 0.19783 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  As1 As 0.59519 0.09519 0.19037 1.00000
  As2 As 0.79945 0.29945 0.59890 1.00000
  As3 As 0.20055 0.70055 0.40110 1.00000
  As4 As 0.00000 0.50000 0.00000 1.00000
  As5 As 0.40481 0.90481 0.80963 1.00000
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