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RbCu2P

Alexandria ALEX

Alex-ID: agm005697383 · Space group: Imma (#74)

Basic Information

Formula
RbCu2P
Alex-ID
agm005697383
Elements
3
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
448.85
ų
Cell a
6.2518
Å
Cell b
8.3714
Å
Cell c
8.5763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCu2P
Rb
4.00 · 25.0%
Cu
8.00 · 50.0%
P
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.1347
eV/atom
Corrected total energy
-60.9442
eV
Raw total energy
-60.9442
eV

Electronic Structure

Indirect band gap
1.4155
eV
Direct band gap
1.5756
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9492_spg74

Decomposition

Rb3Cu3P2 Rb2P3 Cu

Computed at

2023-07-13 09:01:06.115660

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: agm005697383).

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 agm005697383
data_agm005697383
_cell_length_a     6.25177
_cell_length_b     8.37141
_cell_length_c     8.57628
_cell_angle_alpha  90.00028
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.84887
_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 0.00000 0.25000 0.61723 1.00000
  Rb2 Rb 0.50000 0.75000 0.11742 1.00000
  Rb3 Rb 0.00000 0.75000 0.38277 1.00000
  Rb4 Rb 0.50000 0.25000 0.88258 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Cu3 Cu 0.25019 0.75000 0.75013 1.00000
  Cu4 Cu 0.74981 0.25000 0.24987 1.00000
  Cu5 Cu 0.74981 0.75000 0.75013 1.00000
  Cu6 Cu 0.25019 0.25000 0.24987 1.00000
  Cu7 Cu 0.00000 0.50000 0.00000 1.00000
  Cu8 Cu 0.50000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.75000 0.56699 1.00000
  P2 P 0.50000 0.25000 0.43301 1.00000
  P3 P 0.00000 0.25000 0.06697 1.00000
  P4 P 0.00000 0.75000 0.93303 1.00000
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