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RbCu3P2

Alexandria ALEX

Alex-ID: agm017288397 · Space group: C2/m (#12)

Basic Information

Formula
RbCu3P2
Alex-ID
agm017288397
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.76
ų
Cell a
7.7323
Å
Cell b
7.7323
Å
Cell c
8.4367
Å
α angle
70.08
°
β angle
109.92
°
γ angle
151.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCu3P2
Rb
2.00 · 16.7%
Cu
6.00 · 50.0%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.1352
eV/atom
Corrected total energy
-50.1564
eV
Raw total energy
-50.1564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0372
eV
DOS at Fermi level
5.8355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_183_spg12

Decomposition

Rb3P7 Rb2P3 Cu

Computed at

2025-04-14 05:59:52

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: agm017288397).

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 agm017288397
data_agm017288397
_cell_length_a     7.73225
_cell_length_b     7.73225
_cell_length_c     8.43671
_cell_angle_alpha  70.08309
_cell_angle_beta   109.91691
_cell_angle_gamma  151.02079
_cell_volume       228.75682
_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 0.85820 0.14180 0.95404 1.00000
  Rb2 Rb 0.14180 0.85820 0.04596 1.00000
  Cu1 Cu 0.31498 0.68502 0.56115 1.00000
  Cu2 Cu 0.94998 0.05002 0.60264 1.00000
  Cu3 Cu 0.59031 0.40969 0.63191 1.00000
  Cu4 Cu 0.40969 0.59031 0.36809 1.00000
  Cu5 Cu 0.05002 0.94998 0.39736 1.00000
  Cu6 Cu 0.68502 0.31498 0.43885 1.00000
  P1 P 0.47451 0.52549 0.75344 1.00000
  P2 P 0.52549 0.47451 0.24656 1.00000
  P3 P 0.81352 0.18648 0.35473 1.00000
  P4 P 0.18648 0.81352 0.64527 1.00000
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