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Nb4Rh13C4

Alexandria ALEX

Alex-ID: agm008207166 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nb4Rh13C4
Alex-ID
agm008207166
Elements
3
Sites
21
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
313.88
ų
Cell a
8.7883
Å
Cell b
8.7883
Å
Cell c
4.0655
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Rh13C4
Nb
4.00 · 19.0%
Rh
13.00 · 61.9%
C
4.00 · 19.0%

Energy & Stability

Energy above hull
0.5263
eV/atom
Formation energy
0.1260
eV/atom
Corrected total energy
-170.0968
eV
Raw total energy
-170.0968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C13_2_spg65

Decomposition

NbRh3 C Rh

Computed at

2024-06-24 11:49:18.457438

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: agm008207166).

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 agm008207166
data_agm008207166
_cell_length_a     8.78827
_cell_length_b     8.78827
_cell_length_c     4.06553
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.58283
_cell_volume       313.87555
_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 0.31229 0.31229 0.50000 1.00000
  Nb2 Nb 0.68771 0.68771 0.50000 1.00000
  Nb3 Nb 0.81988 0.18012 0.50000 1.00000
  Nb4 Nb 0.18012 0.81988 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.71668 0.92246 0.00000 1.00000
  Rh3 Rh 0.28332 0.07754 0.00000 1.00000
  Rh4 Rh 0.92246 0.71668 0.00000 1.00000
  Rh5 Rh 0.07754 0.28332 0.00000 1.00000
  Rh6 Rh 0.50000 0.00000 0.50000 1.00000
  Rh7 Rh 0.00000 0.50000 0.50000 1.00000
  Rh8 Rh 0.58469 0.20450 0.00000 1.00000
  Rh9 Rh 0.41531 0.79550 0.00000 1.00000
  Rh10 Rh 0.20450 0.58469 0.00000 1.00000
  Rh11 Rh 0.79550 0.41531 0.00000 1.00000
  Rh12 Rh 0.61746 0.38254 0.50000 1.00000
  Rh13 Rh 0.38254 0.61746 0.50000 1.00000
  C1 C 0.50000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.94525 0.94525 0.00000 1.00000
  C4 C 0.05475 0.05475 0.00000 1.00000
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