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Nb(InRu)2

Alexandria ALEX

Alex-ID: agm002936622 · Space group: I4/mmm (#139)

Basic Information

Formula
Nb(InRu)2
Alex-ID
agm002936622
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
96.32
ų
Cell a
3.7869
Å
Cell b
3.7869
Å
Cell c
7.2306
Å
α angle
74.82
°
β angle
74.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(InRu)2
Ru
2.00 · 40.0%
Nb
1.00 · 20.0%
In
2.00 · 40.0%

Energy & Stability

Energy above hull
0.8859
eV/atom
Formation energy
0.6782
eV/atom
Corrected total energy
-30.7696
eV
Raw total energy
-30.7696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2440
Total magnetisation
3.2081
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Nb3Ru In3Ru NbInRu2

Computed at

2016-12-08 21:38:47

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: agm002936622).

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 agm002936622
data_agm002936622
_cell_length_a     3.78691
_cell_length_b     3.78691
_cell_length_c     7.23061
_cell_angle_alpha  74.81914
_cell_angle_beta   74.81914
_cell_angle_gamma  90.00000
_cell_volume       96.31927
_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
  Ru1 Ru 0.75000 0.25000 0.50000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  In1 In 0.39692 0.39692 0.20617 1.00000
  In2 In 0.60308 0.60308 0.79383 1.00000
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