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Np3In3Ga8

Alexandria ALEX

Alex-ID: agm008302001 · Space group: Immm (#71)

Basic Information

Formula
Np3In3Ga8
Alex-ID
agm008302001
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
293.54
ų
Cell a
8.6976
Å
Cell b
8.6976
Å
Cell c
8.6976
Å
α angle
151.81
°
β angle
105.90
°
γ angle
81.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3In3Ga8
Np
3.00 · 21.4%
In
3.00 · 21.4%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.0444
eV/atom
Corrected total energy
-71.9867
eV
Raw total energy
-71.9867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
25.4097
Total magnetisation
13.5616
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

Np2Ga In NpGa3

Computed at

2024-03-15 03:09:30.464230

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: agm008302001).

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 agm008302001
data_agm008302001
_cell_length_a     8.69760
_cell_length_b     8.69760
_cell_length_c     8.69760
_cell_angle_alpha  151.80585
_cell_angle_beta   105.90291
_cell_angle_gamma  81.06234
_cell_volume       293.54096
_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 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.80910 0.80910 0.00000 1.00000
  Np3 Np 0.19090 0.19090 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.21735 0.00000 0.21735 1.00000
  In3 In 0.78265 0.00000 0.78265 1.00000
  Ga1 Ga 0.92721 0.65772 0.26948 1.00000
  Ga2 Ga 0.07279 0.34228 0.73052 1.00000
  Ga3 Ga 0.38824 0.65772 0.73052 1.00000
  Ga4 Ga 0.61176 0.34228 0.26948 1.00000
  Ga5 Ga 0.21850 0.83772 0.38078 1.00000
  Ga6 Ga 0.78150 0.16228 0.61922 1.00000
  Ga7 Ga 0.45694 0.83772 0.61922 1.00000
  Ga8 Ga 0.54306 0.16228 0.38078 1.00000
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