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NbInRh

Alexandria ALEX

Alex-ID: agm002111663 · Space group: C2/m (#12)

Basic Information

Formula
NbInRh
Alex-ID
agm002111663
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.54
ų
Cell a
6.2551
Å
Cell b
3.7200
Å
Cell c
9.8380
Å
α angle
90.00
°
β angle
111.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbInRh
Nb
4.00 · 33.3%
In
4.00 · 33.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
-0.1879
eV/atom
Corrected total energy
-83.0180
eV
Raw total energy
-83.0180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
14.6205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2792_spg12

Decomposition

In3Rh NbInRh2 Nb3Rh

Computed at

2021-11-11 15:13:49.935245

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: agm002111663).

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 agm002111663
data_agm002111663
_cell_length_a     6.25506
_cell_length_b     3.72002
_cell_length_c     9.83804
_cell_angle_alpha  90.00000
_cell_angle_beta   111.12079
_cell_angle_gamma  90.00000
_cell_volume       213.54266
_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
  Nb1 Nb 0.10132 0.00000 0.17989 1.00000
  Nb2 Nb 0.89868 0.00000 0.82011 1.00000
  Nb3 Nb 0.10132 0.50000 0.67989 1.00000
  Nb4 Nb 0.89868 0.50000 0.32011 1.00000
  In1 In 0.73346 0.00000 0.49572 1.00000
  In2 In 0.26654 0.00000 0.50428 1.00000
  In3 In 0.73346 0.50000 0.99572 1.00000
  In4 In 0.26654 0.50000 0.00428 1.00000
  Rh1 Rh 0.59722 0.00000 0.17646 1.00000
  Rh2 Rh 0.40278 0.00000 0.82354 1.00000
  Rh3 Rh 0.59722 0.50000 0.67646 1.00000
  Rh4 Rh 0.40278 0.50000 0.32354 1.00000
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