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Rb3CuPCO7

Alexandria ALEX

Alex-ID: agm010984745 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Rb3CuPCO7
Alex-ID
agm010984745
Elements
5
Sites
26
Space group
P-1 (#2)
Crystal system
triclinic
Volume
500.26
ų
Cell a
5.3911
Å
Cell b
9.6244
Å
Cell c
9.6702
Å
α angle
93.98
°
β angle
90.74
°
γ angle
91.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3CuPCO7
Rb
6.00 · 23.1%
Cu
2.00 · 7.7%
P
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-2.1439
eV/atom
Corrected total energy
-168.5489
eV
Raw total energy
-158.7169
eV

Electronic Structure

Indirect band gap
0.7551
eV
Direct band gap
0.8392
eV
DOS at Fermi level
-0.3751
Total magnetisation
1.9961
μB

Additional Information

Prototype ID

ABCD3E7_48_spg11

Decomposition

Rb2Cu(CO3)2 Rb5P3O10 Rb2CO3 CuO

Computed at

2024-07-21 00:39:12.923914

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: agm010984745).

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 agm010984745
data_agm010984745
_cell_length_a     5.39112
_cell_length_b     9.62438
_cell_length_c     9.67018
_cell_angle_alpha  93.97946
_cell_angle_beta   90.73569
_cell_angle_gamma  91.71537
_cell_volume       500.25897
_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 0.23296 0.32205 0.06011 1.00000
  Rb2 Rb 0.76704 0.67795 0.93989 1.00000
  Rb3 Rb 0.74890 0.99143 0.29508 1.00000
  Rb4 Rb 0.74366 0.49484 0.34302 1.00000
  Rb5 Rb 0.25634 0.50516 0.65698 1.00000
  Rb6 Rb 0.25110 0.00857 0.70492 1.00000
  Cu1 Cu 0.76874 0.24113 0.60748 1.00000
  Cu2 Cu 0.23126 0.75887 0.39252 1.00000
  P1 P 0.26336 0.23188 0.39725 1.00000
  P2 P 0.73664 0.76812 0.60275 1.00000
  C1 C 0.25899 0.68863 0.14777 1.00000
  C2 C 0.74101 0.31137 0.85223 1.00000
  O1 O 0.72800 0.35825 0.97737 1.00000
  O2 O 0.27200 0.64175 0.02263 1.00000
  O3 O 0.04756 0.71240 0.21030 1.00000
  O4 O 0.95244 0.28760 0.78970 1.00000
  O5 O 0.45504 0.71656 0.22900 1.00000
  O6 O 0.54496 0.28344 0.77100 1.00000
  O7 O 0.53583 0.21223 0.45605 1.00000
  O8 O 0.46417 0.78777 0.54395 1.00000
  O9 O 0.92578 0.80707 0.48773 1.00000
  O10 O 0.07422 0.19293 0.51227 1.00000
  O11 O 0.23111 0.13005 0.26769 1.00000
  O12 O 0.23580 0.38584 0.36386 1.00000
  O13 O 0.76420 0.61416 0.63614 1.00000
  O14 O 0.76889 0.86995 0.73231 1.00000
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