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Rb2ZnPCO7

Alexandria ALEX

Alex-ID: agm010902528 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Rb2ZnPCO7
Alex-ID
agm010902528
Elements
5
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
437.49
ų
Cell a
5.2960
Å
Cell b
8.5741
Å
Cell c
9.6869
Å
α angle
95.53
°
β angle
91.52
°
γ angle
91.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZnPCO7
Rb
4.00 · 16.7%
Zn
2.00 · 8.3%
P
2.00 · 8.3%
C
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-2.2030
eV/atom
Corrected total energy
-157.9822
eV
Raw total energy
-148.1502
eV

Electronic Structure

Indirect band gap
0.0055
eV
Direct band gap
0.0090
eV
DOS at Fermi level
11.5377
Total magnetisation
2.1262
μB

Additional Information

Prototype ID

ABCD2E7_102_spg11

Decomposition

Rb3(CO3)2 RbZnPO4 RbO12 CO2

Computed at

2024-04-21 14:12:58.279499

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: agm010902528).

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 agm010902528
data_agm010902528
_cell_length_a     5.29603
_cell_length_b     8.57407
_cell_length_c     9.68685
_cell_angle_alpha  95.53400
_cell_angle_beta   91.51650
_cell_angle_gamma  91.46917
_cell_volume       437.48685
_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 0.28526 0.52573 0.73769 1.00000
  Rb2 Rb 0.29011 0.00399 0.80404 1.00000
  Rb3 Rb 0.71474 0.47427 0.26231 1.00000
  Rb4 Rb 0.70989 0.99601 0.19596 1.00000
  Zn1 Zn 0.79601 0.17129 0.59500 1.00000
  Zn2 Zn 0.20399 0.82871 0.40500 1.00000
  P1 P 0.72321 0.79389 0.57721 1.00000
  P2 P 0.27679 0.20611 0.42279 1.00000
  C1 C 0.79224 0.26673 0.89490 1.00000
  C2 C 0.20776 0.73327 0.10510 1.00000
  O1 O 0.33436 0.76626 0.00047 1.00000
  O2 O 0.03208 0.28554 0.90570 1.00000
  O3 O 0.67439 0.28009 0.77666 1.00000
  O4 O 0.78946 0.95844 0.65737 1.00000
  O5 O 0.80827 0.66601 0.66506 1.00000
  O6 O 0.15411 0.21720 0.56901 1.00000
  O7 O 0.42833 0.78042 0.55353 1.00000
  O8 O 0.57167 0.21958 0.44647 1.00000
  O9 O 0.84589 0.78280 0.43099 1.00000
  O10 O 0.19173 0.33399 0.33494 1.00000
  O11 O 0.21054 0.04156 0.34263 1.00000
  O12 O 0.32561 0.71991 0.22334 1.00000
  O13 O 0.96792 0.71446 0.09430 1.00000
  O14 O 0.66564 0.23374 0.99953 1.00000
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