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Nb3CrRh12

Alexandria ALEX

Alex-ID: agm046255548 · Space group: P4/mmm (#123)

Basic Information

Formula
Nb3CrRh12
Alex-ID
agm046255548
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
233.65
ų
Cell a
3.8829
Å
Cell b
3.8829
Å
Cell c
15.4972
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3CrRh12
Nb
3.00 · 18.8%
Cr
1.00 · 6.3%
Rh
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.4088
eV/atom
Corrected total energy
-134.5916
eV
Raw total energy
-134.5916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5807
Total magnetisation
1.1372
μB

Additional Information

Prototype ID

AB3C12_273_spg2

Decomposition

CrRh3 NbRh3

Computed at

2024-11-07 06:07:19.849679

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: agm046255548).

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 agm046255548
data_agm046255548
_cell_length_a     3.88293
_cell_length_b     3.88293
_cell_length_c     15.49716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.65270
_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 0.00000 0.00000 0.24707 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.00000 0.75293 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.24717 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.50000 0.50000 0.75283 1.00000
  Rh5 Rh 0.50000 0.00000 0.12017 1.00000
  Rh6 Rh 0.50000 0.00000 0.37344 1.00000
  Rh7 Rh 0.50000 0.00000 0.62656 1.00000
  Rh8 Rh 0.50000 0.00000 0.87983 1.00000
  Rh9 Rh 0.00000 0.50000 0.12017 1.00000
  Rh10 Rh 0.00000 0.50000 0.37344 1.00000
  Rh11 Rh 0.00000 0.50000 0.62656 1.00000
  Rh12 Rh 0.00000 0.50000 0.87983 1.00000
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