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Sc6Cu5Rh

Alexandria ALEX

Alex-ID: agm033741865 · Space group: P2/m (#10)

Basic Information

Formula
Sc6Cu5Rh
Alex-ID
agm033741865
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
207.18
ų
Cell a
7.2832
Å
Cell b
3.2596
Å
Cell c
9.1867
Å
α angle
90.00
°
β angle
108.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Cu5Rh
Sc
6.00 · 50.0%
Cu
5.00 · 41.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.3749
eV/atom
Corrected total energy
-70.6390
eV
Raw total energy
-70.6390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0278
eV
DOS at Fermi level
7.8794
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_155_spg10

Decomposition

Sc3Cu2Rh ScCu

Computed at

2024-11-29 15:10:59.345515

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: agm033741865).

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 agm033741865
data_agm033741865
_cell_length_a     7.28320
_cell_length_b     3.25962
_cell_length_c     9.18670
_cell_angle_alpha  90.00000
_cell_angle_beta   108.20577
_cell_angle_gamma  90.00000
_cell_volume       207.17895
_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 0.67089 0.00000 0.91777 1.00000
  Sc2 Sc 0.33378 0.00000 0.58394 1.00000
  Sc3 Sc 0.32911 0.00000 0.08223 1.00000
  Sc4 Sc 0.99783 0.00000 0.24767 1.00000
  Sc5 Sc 0.00217 0.00000 0.75233 1.00000
  Sc6 Sc 0.66622 0.00000 0.41606 1.00000
  Cu1 Cu 0.67126 0.50000 0.66722 1.00000
  Cu2 Cu 0.32874 0.50000 0.33278 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
  Cu4 Cu 0.66497 0.50000 0.16549 1.00000
  Cu5 Cu 0.33503 0.50000 0.83451 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
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