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RbCu

Alexandria ALEX

Alex-ID: agm004445495 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
RbCu
Alex-ID
agm004445495
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
1,081.76
ų
Cell a
10.1781
Å
Cell b
16.7490
Å
Cell c
6.3456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCu
Rb
16.00 · 50.0%
Cu
16.00 · 50.0%

Energy & Stability

Energy above hull
0.5140
eV/atom
Formation energy
0.5140
eV/atom
Corrected total energy
-65.5935
eV
Raw total energy
-65.5935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.6761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2174_spg70

Decomposition

Cu Rb

Computed at

2022-05-30 03:35:40.683157

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: agm004445495).

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 agm004445495
data_agm004445495
_cell_length_a     10.17811
_cell_length_b     16.74898
_cell_length_c     6.34564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1081.76033
_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
  Rb1 Rb 0.32890 0.00000 0.00000 1.00000
  Rb2 Rb 0.67110 0.00000 0.00000 1.00000
  Rb3 Rb 0.92110 0.75000 0.25000 1.00000
  Rb4 Rb 0.57890 0.75000 0.25000 1.00000
  Rb5 Rb 0.32890 0.50000 0.50000 1.00000
  Rb6 Rb 0.67110 0.50000 0.50000 1.00000
  Rb7 Rb 0.92110 0.25000 0.75000 1.00000
  Rb8 Rb 0.57890 0.25000 0.75000 1.00000
  Rb9 Rb 0.82890 0.00000 0.50000 1.00000
  Rb10 Rb 0.17110 0.00000 0.50000 1.00000
  Rb11 Rb 0.42110 0.75000 0.75000 1.00000
  Rb12 Rb 0.07890 0.75000 0.75000 1.00000
  Rb13 Rb 0.82890 0.50000 0.00000 1.00000
  Rb14 Rb 0.17110 0.50000 0.00000 1.00000
  Rb15 Rb 0.42110 0.25000 0.25000 1.00000
  Rb16 Rb 0.07890 0.25000 0.25000 1.00000
  Cu1 Cu 0.00000 0.92799 0.00000 1.00000
  Cu2 Cu 0.00000 0.07201 0.00000 1.00000
  Cu3 Cu 0.25000 0.82201 0.25000 1.00000
  Cu4 Cu 0.25000 0.67799 0.25000 1.00000
  Cu5 Cu 0.00000 0.42799 0.50000 1.00000
  Cu6 Cu 0.00000 0.57201 0.50000 1.00000
  Cu7 Cu 0.25000 0.32201 0.75000 1.00000
  Cu8 Cu 0.25000 0.17799 0.75000 1.00000
  Cu9 Cu 0.50000 0.92799 0.50000 1.00000
  Cu10 Cu 0.50000 0.07201 0.50000 1.00000
  Cu11 Cu 0.75000 0.82201 0.75000 1.00000
  Cu12 Cu 0.75000 0.67799 0.75000 1.00000
  Cu13 Cu 0.50000 0.42799 0.00000 1.00000
  Cu14 Cu 0.50000 0.57201 0.00000 1.00000
  Cu15 Cu 0.75000 0.32201 0.25000 1.00000
  Cu16 Cu 0.75000 0.17799 0.25000 1.00000
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