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Nd6In2Ru

Alexandria ALEX

Alex-ID: agm003487987 · Space group: Immm (#71)

Basic Information

Formula
Nd6In2Ru
Alex-ID
agm003487987
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
301.10
ų
Cell a
5.5421
Å
Cell b
7.3310
Å
Cell c
8.7193
Å
α angle
114.86
°
β angle
108.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6In2Ru
Nd
6.00 · 66.7%
In
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2201
eV/atom
Formation energy
-0.1050
eV/atom
Corrected total energy
-44.3940
eV
Raw total energy
-44.3940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
13.5350
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Nd2In Nd4InRu

Computed at

2022-03-10 16:53:25.894713

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: agm003487987).

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 agm003487987
data_agm003487987
_cell_length_a     5.54209
_cell_length_b     7.33099
_cell_length_c     8.71927
_cell_angle_alpha  114.85922
_cell_angle_beta   108.51713
_cell_angle_gamma  90.00000
_cell_volume       301.09799
_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
  Nd1 Nd 0.14912 0.39777 0.29838 1.00000
  Nd2 Nd 0.85088 0.09939 0.70162 1.00000
  Nd3 Nd 0.85088 0.60223 0.70162 1.00000
  Nd4 Nd 0.50000 0.22445 0.00000 1.00000
  Nd5 Nd 0.14912 0.90061 0.29838 1.00000
  Nd6 Nd 0.50000 0.77555 1.00000 1.00000
  In1 In 0.66979 0.66998 0.33995 1.00000
  In2 In 0.33021 0.33002 0.66005 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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