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RbTl2P2O7

Alexandria ALEX

Alex-ID: agm004589484 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
RbTl2P2O7
Alex-ID
agm004589484
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
229.32
ų
Cell a
5.7711
Å
Cell b
5.7711
Å
Cell c
8.6204
Å
α angle
70.44
°
β angle
70.44
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl2P2O7
Rb
1.00 · 8.3%
Tl
2.00 · 16.7%
P
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-2.1999
eV/atom
Corrected total energy
-77.6262
eV
Raw total energy
-72.7102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_12_spg155

Decomposition

RbPO3 RbTlP2O7 Tl3PO4

Computed at

2022-06-26 02:58:21.236010

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: agm004589484).

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 agm004589484
data_agm004589484
_cell_length_a     5.77111
_cell_length_b     5.77111
_cell_length_c     8.62039
_cell_angle_alpha  70.44350
_cell_angle_beta   70.44350
_cell_angle_gamma  60.00000
_cell_volume       229.31912
_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 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.69927 0.69927 0.90220 1.00000
  Tl2 Tl 0.30073 0.30073 0.09780 1.00000
  P1 P 0.93202 0.93202 0.20394 1.00000
  P2 P 0.06798 0.06798 0.79606 1.00000
  O1 O 0.15843 0.93756 0.25627 1.00000
  O2 O 0.64775 0.15843 0.25627 1.00000
  O3 O 0.93756 0.64775 0.25627 1.00000
  O4 O 0.35225 0.06244 0.74373 1.00000
  O5 O 0.84157 0.35225 0.74373 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.06244 0.84157 0.74373 1.00000
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