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Nb3CoRh2

Alexandria ALEX

Alex-ID: agm016986396 · Space group: Imma (#74)

Basic Information

Formula
Nb3CoRh2
Alex-ID
agm016986396
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
185.44
ų
Cell a
7.4435
Å
Cell b
7.4435
Å
Cell c
7.4435
Å
α angle
148.78
°
β angle
118.38
°
γ angle
70.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3CoRh2
Nb
6.00 · 50.0%
Co
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.2844
eV/atom
Corrected total energy
-107.4843
eV
Raw total energy
-107.4843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
11.5114
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_1013_spg15

Decomposition

NbRh2 Nb7Co6 NbRh

Computed at

2025-04-13 18:32:08

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: agm016986396).

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 agm016986396
data_agm016986396
_cell_length_a     7.44352
_cell_length_b     7.44352
_cell_length_c     7.44352
_cell_angle_alpha  148.78136
_cell_angle_beta   118.37883
_cell_angle_gamma  70.70119
_cell_volume       185.44009
_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 0.34434 0.83062 0.51373 1.00000
  Nb2 Nb 0.18311 0.16938 0.01373 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Nb4 Nb 0.65566 0.16938 0.48627 1.00000
  Nb5 Nb 0.50000 0.50000 0.00000 1.00000
  Nb6 Nb 0.81689 0.83062 0.98627 1.00000
  Co1 Co 0.41757 0.66757 0.75000 1.00000
  Co2 Co 0.58243 0.33243 0.25000 1.00000
  Rh1 Rh 0.08260 0.33260 0.75000 1.00000
  Rh2 Rh 0.75035 0.00035 0.75000 1.00000
  Rh3 Rh 0.91740 0.66740 0.25000 1.00000
  Rh4 Rh 0.24965 0.99965 0.25000 1.00000
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