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RbPaTaO6

Alexandria ALEX

Alex-ID: agm005069092 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
RbPaTaO6
Alex-ID
agm005069092
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
336.45
ų
Cell a
8.0288
Å
Cell b
7.6400
Å
Cell c
7.7970
Å
α angle
119.34
°
β angle
120.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPaTaO6
Rb
2.00 · 11.1%
Pa
2.00 · 11.1%
Ta
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-3.2340
eV/atom
Corrected total energy
-162.3481
eV
Raw total energy
-153.9207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
12.4778
Total magnetisation
1.5212
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

Rb2Ta4O11 RbO4 PaTaO5 RbPaO3

Computed at

2022-08-09 19:30:28.806791

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: agm005069092).

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 agm005069092
data_agm005069092
_cell_length_a     8.02879
_cell_length_b     7.64001
_cell_length_c     7.79699
_cell_angle_alpha  119.33619
_cell_angle_beta   120.98840
_cell_angle_gamma  90.00000
_cell_volume       336.45007
_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 0.83957 0.58957 0.67915 1.00000
  Rb2 Rb 0.16043 0.41043 0.32085 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.50000 0.00000 0.00000 1.00000
  O1 O 0.45253 0.70253 0.90505 1.00000
  O2 O 0.82292 0.07292 0.64584 1.00000
  O3 O 0.80046 0.07873 0.24988 1.00000
  O4 O 0.44943 0.67115 0.24988 1.00000
  O5 O 0.44943 0.07873 0.24988 1.00000
  O6 O 0.80046 0.67115 0.24988 1.00000
  O7 O 0.54747 0.29747 0.09495 1.00000
  O8 O 0.17708 0.92708 0.35416 1.00000
  O9 O 0.19954 0.92127 0.75012 1.00000
  O10 O 0.55057 0.32885 0.75012 1.00000
  O11 O 0.55057 0.92127 0.75012 1.00000
  O12 O 0.19954 0.32885 0.75012 1.00000
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