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NdInRu

Alexandria ALEX

Alex-ID: agm069970876 · Space group: I4/mmm (#139)

Basic Information

Formula
NdInRu
Alex-ID
agm069970876
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.67
ų
Cell a
7.6774
Å
Cell b
7.6774
Å
Cell c
7.6774
Å
α angle
145.06
°
β angle
145.06
°
γ angle
50.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdInRu
Nd
2.00 · 33.3%
In
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.2927
eV/atom
Corrected total energy
-35.3917
eV
Raw total energy
-35.3917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_595_spg2

Decomposition

Nd3In5 Nd11In9Ru4 Ru

Computed at

2025-04-14 12:53:43

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: agm069970876).

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 agm069970876
data_agm069970876
_cell_length_a     7.67741
_cell_length_b     7.67741
_cell_length_c     7.67741
_cell_angle_alpha  145.06446
_cell_angle_beta   145.06446
_cell_angle_gamma  50.23847
_cell_volume       147.66890
_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 0.36492 0.36492 0.00000 1.00000
  Nd2 Nd 0.63508 0.63508 0.00000 1.00000
  In1 In 0.88523 0.88523 0.00000 1.00000
  In2 In 0.11477 0.11477 0.00000 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
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