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Cu(Sb4Rh)2

Alexandria ALEX

Alex-ID: agm005998901 · Space group: P-1 (#2)

Basic Information

Formula
Cu(Sb4Rh)2
Alex-ID
agm005998901
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
306.76
ų
Cell a
4.6646
Å
Cell b
8.7651
Å
Cell c
8.5677
Å
α angle
113.86
°
β angle
105.68
°
γ angle
88.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(Sb4Rh)2
Sb
8.00 · 72.7%
Rh
2.00 · 18.2%
Cu
1.00 · 9.1%

Energy & Stability

Energy above hull
0.3143
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-51.6197
eV
Raw total energy
-51.6197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_944_spg71

Decomposition

Sb3Rh Cu Sb

Computed at

2023-10-13 15:10:27.427350

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: agm005998901).

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 agm005998901
data_agm005998901
_cell_length_a     4.66463
_cell_length_b     8.76511
_cell_length_c     8.56772
_cell_angle_alpha  113.86462
_cell_angle_beta   105.67588
_cell_angle_gamma  88.98941
_cell_volume       306.75851
_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
  Sb1 Sb 0.08661 0.64255 0.17369 1.00000
  Sb2 Sb 0.91339 0.35745 0.82628 1.00000
  Sb3 Sb 0.61547 0.86556 0.11531 1.00000
  Sb4 Sb 0.21676 0.21442 0.34448 1.00000
  Sb5 Sb 0.33282 0.62371 0.74602 1.00000
  Sb6 Sb 0.38453 0.13444 0.88468 1.00000
  Sb7 Sb 0.78324 0.78557 0.65551 1.00000
  Sb8 Sb 0.66717 0.37629 0.25396 1.00000
  Rh1 Rh 0.34827 0.31121 0.68294 1.00000
  Rh2 Rh 0.65174 0.68879 0.31705 1.00000
  Cu1 Cu 1.00000 0.00000 0.99999 1.00000
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