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CuAgRh

Alexandria ALEX

Alex-ID: agm005667646 · Space group: Pmmn (#59)

Basic Information

Formula
CuAgRh
Alex-ID
agm005667646
Elements
3
Sites
6
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
89.41
ų
Cell a
3.6563
Å
Cell b
2.8024
Å
Cell c
8.7259
Å
α angle
89.96
°
β angle
90.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAgRh
Cu
2.00 · 33.3%
Ag
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
0.1205
eV/atom
Corrected total energy
-28.0020
eV
Raw total energy
-28.0020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
4.6373
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC_10608_spg129

Decomposition

Cu Ag Rh

Computed at

2023-06-19 08:45:06.820396

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: agm005667646).

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 agm005667646
data_agm005667646
_cell_length_a     3.65626
_cell_length_b     2.80237
_cell_length_c     8.72593
_cell_angle_alpha  89.96356
_cell_angle_beta   90.02598
_cell_angle_gamma  89.99794
_cell_volume       89.40763
_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
  Cu1 Cu 0.76795 0.27567 0.84322 1.00000
  Cu2 Cu 0.26808 0.77580 0.30758 1.00000
  Ag1 Ag 0.26793 0.77577 0.67533 1.00000
  Ag2 Ag 0.76824 0.27587 0.47548 1.00000
  Rh1 Rh 0.26809 0.77580 0.00383 1.00000
  Rh2 Rh 0.76810 0.27561 0.14701 1.00000
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