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Np2InGaRu4

Alexandria ALEX

Alex-ID: agm033741319 · Space group: R-3m (#166)

Basic Information

Formula
Np2InGaRu4
Alex-ID
agm033741319
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.62
ų
Cell a
8.0056
Å
Cell b
8.0056
Å
Cell c
8.0056
Å
α angle
33.42
°
β angle
33.42
°
γ angle
33.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2InGaRu4
Np
2.00 · 25.0%
In
1.00 · 12.5%
Ga
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.1911
eV/atom
Corrected total energy
-70.3125
eV
Raw total energy
-70.3125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0326
Total magnetisation
5.1437
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

NpInRu2 NpGaRu2

Computed at

2024-10-26 18:22:40.075107

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: agm033741319).

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 agm033741319
data_agm033741319
_cell_length_a     8.00556
_cell_length_b     8.00556
_cell_length_c     8.00556
_cell_angle_alpha  33.42233
_cell_angle_beta   33.42233
_cell_angle_gamma  33.42233
_cell_volume       138.61811
_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 0.75157 0.75157 0.75157 1.00000
  Np2 Np 0.24843 0.24843 0.24843 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.37935 0.37935 0.37935 1.00000
  Ru2 Ru 0.87213 0.87213 0.87213 1.00000
  Ru3 Ru 0.12787 0.12787 0.12787 1.00000
  Ru4 Ru 0.62065 0.62065 0.62065 1.00000
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