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Np2InRu3

Alexandria ALEX

Alex-ID: agm032148227 · Space group: P-3m1 (#164)

Basic Information

Formula
Np2InRu3
Alex-ID
agm032148227
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
220.84
ų
Cell a
4.6941
Å
Cell b
4.6941
Å
Cell c
11.5726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2InRu3
Np
4.00 · 33.3%
In
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.0603
eV/atom
Corrected total energy
-113.6805
eV
Raw total energy
-113.6805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0691
Total magnetisation
11.7457
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

NpInRu2 Np2Ru NpRu3

Computed at

2025-04-14 06:44:50

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: agm032148227).

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 agm032148227
data_agm032148227
_cell_length_a     4.69413
_cell_length_b     4.69413
_cell_length_c     11.57264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       220.83786
_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 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.33333 0.66667 0.17272 1.00000
  Np3 Np 0.66667 0.33333 0.82728 1.00000
  Np4 Np 0.00000 0.00000 0.00000 1.00000
  In1 In 0.33333 0.66667 0.66427 1.00000
  In2 In 0.66667 0.33333 0.33573 1.00000
  Ru1 Ru 0.33333 0.66667 0.41932 1.00000
  Ru2 Ru 0.66667 0.33333 0.08697 1.00000
  Ru3 Ru 0.00000 0.00000 0.75459 1.00000
  Ru4 Ru 0.00000 0.00000 0.24541 1.00000
  Ru5 Ru 0.33333 0.66667 0.91303 1.00000
  Ru6 Ru 0.66667 0.33333 0.58068 1.00000
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