Navigation

HEAS Data Platform · Materials Science Database

Sc6CuRh2

Alexandria ALEX

Alex-ID: agm005644035 · Space group: Fmmm (#69)

Basic Information

Formula
Sc6CuRh2
Alex-ID
agm005644035
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
181.09
ų
Cell a
4.6209
Å
Cell b
6.1018
Å
Cell c
7.3136
Å
α angle
83.13
°
β angle
71.58
°
γ angle
67.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6CuRh2
Sc
6.00 · 66.7%
Cu
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.4722
eV/atom
Corrected total energy
-61.1017
eV
Raw total energy
-61.1017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.5452
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

Sc3Cu2Rh Sc11Rh4 ScCu

Computed at

2023-07-09 09:16:36.818146

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: agm005644035).

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 agm005644035
data_agm005644035
_cell_length_a     4.62092
_cell_length_b     6.10180
_cell_length_c     7.31364
_cell_angle_alpha  83.12975
_cell_angle_beta   71.58415
_cell_angle_gamma  67.74974
_cell_volume       181.08573
_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 0.97061 0.22406 0.83472 1.00000
  Sc2 Sc 0.30535 0.22403 0.16528 1.00000
  Sc3 Sc 0.69465 0.77597 0.83472 1.00000
  Sc4 Sc 0.36125 0.77748 0.50001 1.00000
  Sc5 Sc 0.63875 0.22252 0.49999 1.00000
  Sc6 Sc 0.02939 0.77594 0.16528 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.33332 0.49999 0.83338 1.00000
  Rh2 Rh 0.66668 0.50001 0.16662 1.00000
Get direct link