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RbTiPCO7

Alexandria ALEX

Alex-ID: agm011237157 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
RbTiPCO7
Alex-ID
agm011237157
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
333.55
ų
Cell a
6.4066
Å
Cell b
5.3935
Å
Cell c
9.7810
Å
α angle
80.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTiPCO7
Rb
2.00 · 9.1%
Ti
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6957
eV/atom
Corrected total energy
-175.7124
eV
Raw total energy
-165.8803
eV

Electronic Structure

Indirect band gap
2.7819
eV
Direct band gap
2.8029
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1554
μB

Additional Information

Prototype ID

ABCDE7_24_spg4

Decomposition

RbTiPCO7

Computed at

2024-04-06 21:31:33

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: agm011237157).

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 agm011237157
data_agm011237157
_cell_length_a     6.40662
_cell_length_b     5.39351
_cell_length_c     9.78104
_cell_angle_alpha  80.71391
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.54685
_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 0.83651 0.90308 0.15433 1.00000
  Rb2 Rb 0.33651 0.09692 0.84567 1.00000
  Ti1 Ti 0.26970 0.27823 0.34512 1.00000
  Ti2 Ti 0.76970 0.72177 0.65488 1.00000
  P1 P 0.76740 0.28626 0.44315 1.00000
  P2 P 0.26740 0.71374 0.55685 1.00000
  C1 C 0.26440 0.47369 0.10042 1.00000
  C2 C 0.76440 0.52631 0.89958 1.00000
  O1 O 0.76704 0.43512 0.02420 1.00000
  O2 O 0.26560 0.22485 0.14851 1.00000
  O3 O 0.26010 0.60182 0.20510 1.00000
  O4 O 0.57447 0.27350 0.35004 1.00000
  O5 O 0.95963 0.27193 0.35035 1.00000
  O6 O 0.26528 0.93433 0.43498 1.00000
  O7 O 0.76771 0.53702 0.50103 1.00000
  O8 O 0.26771 0.46298 0.49897 1.00000
  O9 O 0.76528 0.06567 0.56502 1.00000
  O10 O 0.45963 0.72807 0.64965 1.00000
  O11 O 0.07447 0.72650 0.64996 1.00000
  O12 O 0.76010 0.39818 0.79490 1.00000
  O13 O 0.76560 0.77515 0.85149 1.00000
  O14 O 0.26704 0.56488 0.97580 1.00000
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