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Rb2AsPCO7

Alexandria ALEX

Alex-ID: agm010906124 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Rb2AsPCO7
Alex-ID
agm010906124
Elements
5
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
492.94
ų
Cell a
6.3696
Å
Cell b
8.0014
Å
Cell c
9.8188
Å
α angle
83.40
°
β angle
83.02
°
γ angle
91.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AsPCO7
Rb
4.00 · 16.7%
As
2.00 · 8.3%
P
2.00 · 8.3%
C
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2177
eV/atom
Corrected total energy
-165.0759
eV
Raw total energy
-155.2439
eV

Electronic Structure

Indirect band gap
4.4737
eV
Direct band gap
4.4737
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E7_9_spg11

Decomposition

Rb2AsPCO7

Computed at

2024-05-02 21:34:50.847236

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: agm010906124).

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 agm010906124
data_agm010906124
_cell_length_a     6.36962
_cell_length_b     8.00136
_cell_length_c     9.81875
_cell_angle_alpha  83.39501
_cell_angle_beta   83.02401
_cell_angle_gamma  91.68516
_cell_volume       492.93938
_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 0.71773 0.98838 0.20920 1.00000
  Rb2 Rb 0.69493 0.51029 0.29131 1.00000
  Rb3 Rb 0.30507 0.48971 0.70869 1.00000
  Rb4 Rb 0.28227 0.01162 0.79080 1.00000
  As1 As 0.18708 0.21538 0.35624 1.00000
  As2 As 0.81292 0.78462 0.64376 1.00000
  P1 P 0.17890 0.81122 0.41859 1.00000
  P2 P 0.82110 0.18878 0.58141 1.00000
  C1 C 0.29418 0.26124 0.09217 1.00000
  C2 C 0.70582 0.73876 0.90783 1.00000
  O1 O 0.71059 0.73126 0.03452 1.00000
  O2 O 0.10243 0.23424 0.17901 1.00000
  O3 O 0.45494 0.27133 0.15897 1.00000
  O4 O 0.27855 0.99921 0.35961 1.00000
  O5 O 0.98365 0.77110 0.35315 1.00000
  O6 O 0.89702 0.17095 0.41895 1.00000
  O7 O 0.36348 0.69815 0.41145 1.00000
  O8 O 0.63652 0.30185 0.58855 1.00000
  O9 O 0.10298 0.82905 0.58105 1.00000
  O10 O 0.01635 0.22890 0.64685 1.00000
  O11 O 0.72145 0.00079 0.64039 1.00000
  O12 O 0.54506 0.72867 0.84103 1.00000
  O13 O 0.89757 0.76576 0.82099 1.00000
  O14 O 0.28941 0.26874 0.96548 1.00000
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