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ScNbRh6

Alexandria ALEX

Alex-ID: agm069765646 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
ScNbRh6
Alex-ID
agm069765646
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
481.02
ų
Cell a
6.7804
Å
Cell b
6.7804
Å
Cell c
11.1035
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNbRh6
Sc
4.00 · 12.5%
Nb
4.00 · 12.5%
Rh
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.5720
eV/atom
Corrected total energy
-260.3444
eV
Raw total energy
-260.3443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
32.6140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

ScNbRh6

Computed at

2024-10-02 04:53:32.336113

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: agm069765646).

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 agm069765646
data_agm069765646
_cell_length_a     6.78041
_cell_length_b     6.78041
_cell_length_c     11.10354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.55848
_cell_volume       481.01935
_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
  Sc1 Sc 0.25033 0.74967 0.00000 1.00000
  Sc2 Sc 0.74967 0.25033 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.24812 1.00000
  Sc4 Sc 0.00000 0.00000 0.75188 1.00000
  Nb1 Nb 0.24965 0.75035 0.50000 1.00000
  Nb2 Nb 0.75035 0.24965 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.24690 1.00000
  Nb4 Nb 0.50000 0.50000 0.75310 1.00000
  Rh1 Rh 0.25247 0.74753 0.25350 1.00000
  Rh2 Rh 0.87320 0.62154 0.37711 1.00000
  Rh3 Rh 0.12680 0.37846 0.37711 1.00000
  Rh4 Rh 0.74753 0.25247 0.25350 1.00000
  Rh5 Rh 0.37846 0.12680 0.37711 1.00000
  Rh6 Rh 0.62154 0.87320 0.37711 1.00000
  Rh7 Rh 0.50000 0.50000 0.00000 1.00000
  Rh8 Rh 0.12826 0.37710 0.12710 1.00000
  Rh9 Rh 0.37710 0.12826 0.12710 1.00000
  Rh10 Rh 0.25247 0.74753 0.74650 1.00000
  Rh11 Rh 0.87174 0.62290 0.87290 1.00000
  Rh12 Rh 0.12826 0.37710 0.87290 1.00000
  Rh13 Rh 0.74753 0.25247 0.74650 1.00000
  Rh14 Rh 0.37710 0.12826 0.87290 1.00000
  Rh15 Rh 0.62290 0.87174 0.87290 1.00000
  Rh16 Rh 0.50000 0.50000 0.50000 1.00000
  Rh17 Rh 0.12680 0.37846 0.62289 1.00000
  Rh18 Rh 0.37846 0.12680 0.62289 1.00000
  Rh19 Rh 0.00000 0.00000 0.00000 1.00000
  Rh20 Rh 0.62290 0.87174 0.12710 1.00000
  Rh21 Rh 0.87174 0.62290 0.12710 1.00000
  Rh22 Rh 0.00000 0.00000 0.50000 1.00000
  Rh23 Rh 0.62154 0.87320 0.62289 1.00000
  Rh24 Rh 0.87320 0.62154 0.62289 1.00000
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