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Rb2CuP

Alexandria ALEX

Alex-ID: agm002178396 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Rb2CuP
Alex-ID
agm002178396
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
241.42
ų
Cell a
6.1236
Å
Cell b
6.4464
Å
Cell c
6.4464
Å
α angle
108.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CuP
P
2.00 · 25.0%
Cu
2.00 · 25.0%
Rb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2622
eV/atom
Corrected total energy
-25.1075
eV
Raw total energy
-25.1075
eV

Electronic Structure

Indirect band gap
1.0277
eV
Direct band gap
1.0277
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_46_spg63

Decomposition

Rb2CuP

Computed at

2018-05-31 13:51:53

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: agm002178396).

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 agm002178396
data_agm002178396
_cell_length_a     6.12360
_cell_length_b     6.44635
_cell_length_c     6.44635
_cell_angle_alpha  108.42988
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.41760
_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
  P1 P 0.75000 0.71907 0.71907 1.00000
  P2 P 0.25000 0.28093 0.28093 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Rb1 Rb 0.75000 0.31658 0.98044 1.00000
  Rb2 Rb 0.75000 0.98044 0.31658 1.00000
  Rb3 Rb 0.25000 0.68342 0.01956 1.00000
  Rb4 Rb 0.25000 0.01956 0.68342 1.00000
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