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Rb3Na3Ta8(AsO7)5

Alexandria ALEX

Alex-ID: agm010651502 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
Rb3Na3Ta8(AsO7)5
Alex-ID
agm010651502
Elements
5
Sites
54
Space group
R32 (#155)
Crystal system
trigonal
Volume
779.26
ų
Cell a
11.7718
Å
Cell b
11.7718
Å
Cell c
11.7718
Å
α angle
46.34
°
β angle
46.34
°
γ angle
46.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Na3Ta8(AsO7)5
Rb
3.00 · 5.6%
Na
3.00 · 5.6%
Ta
8.00 · 14.8%
As
5.00 · 9.3%
O
35.00 · 64.8%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-2.6950
eV/atom
Corrected total energy
-443.9981
eV
Raw total energy
-419.4180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.6397
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A3B3C5D8E35_0_spg155

Decomposition

Na4As2O7 Rb3NaTa4As2O17 Rb2NaTa6(AsO8)3 NaTaO3 As2O3

Computed at

2025-02-06 04:35:43

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: agm010651502).

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 agm010651502
data_agm010651502
_cell_length_a     11.77185
_cell_length_b     11.77185
_cell_length_c     11.77185
_cell_angle_alpha  46.33745
_cell_angle_beta   46.33745
_cell_angle_gamma  46.33745
_cell_volume       779.26330
_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 0.00000 0.59191 0.40809 1.00000
  Rb2 Rb 0.40809 0.00000 0.59191 1.00000
  Rb3 Rb 0.59191 0.40809 0.00000 1.00000
  Na1 Na 0.71460 0.50000 0.28540 1.00000
  Na2 Na 0.28540 0.71460 0.50000 1.00000
  Na3 Na 0.50000 0.28540 0.71460 1.00000
  Ta1 Ta 0.82798 0.06229 0.29603 1.00000
  Ta2 Ta 0.76458 0.76458 0.76458 1.00000
  Ta3 Ta 0.23542 0.23542 0.23542 1.00000
  Ta4 Ta 0.29603 0.82798 0.06229 1.00000
  Ta5 Ta 0.70397 0.93771 0.17202 1.00000
  Ta6 Ta 0.17202 0.70397 0.93771 1.00000
  Ta7 Ta 0.93771 0.17202 0.70397 1.00000
  Ta8 Ta 0.06229 0.29603 0.82798 1.00000
  As1 As 0.50000 0.94958 0.05042 1.00000
  As2 As 0.05042 0.50000 0.94958 1.00000
  As3 As 0.40798 0.40798 0.40798 1.00000
  As4 As 0.94958 0.05042 0.50000 1.00000
  As5 As 0.59202 0.59202 0.59202 1.00000
  O1 O 0.24172 0.34240 0.57328 1.00000
  O2 O 0.76743 0.00000 0.23257 1.00000
  O3 O 0.57328 0.24172 0.34240 1.00000
  O4 O 0.10188 0.93852 0.75877 1.00000
  O5 O 0.46098 0.46098 0.46098 1.00000
  O6 O 0.34240 0.57328 0.24172 1.00000
  O7 O 0.62074 0.96667 0.84156 1.00000
  O8 O 0.93852 0.75877 0.10188 1.00000
  O9 O 0.23257 0.76743 0.00000 1.00000
  O10 O 0.15844 0.03333 0.37926 1.00000
  O11 O 0.53902 0.53902 0.53902 1.00000
  O12 O 0.96667 0.84156 0.62074 1.00000
  O13 O 0.62287 0.83598 0.15756 1.00000
  O14 O 0.75877 0.10188 0.93852 1.00000
  O15 O 0.06148 0.89812 0.24123 1.00000
  O16 O 0.42672 0.65760 0.75828 1.00000
  O17 O 0.37713 0.84244 0.16402 1.00000
  O18 O 0.90245 0.54810 0.75035 1.00000
  O19 O 0.24123 0.06148 0.89812 1.00000
  O20 O 0.16402 0.37713 0.84244 1.00000
  O21 O 0.09755 0.24965 0.45190 1.00000
  O22 O 0.45190 0.09755 0.24965 1.00000
  O23 O 0.15756 0.62287 0.83598 1.00000
  O24 O 0.00000 0.23257 0.76743 1.00000
  O25 O 0.89812 0.24123 0.06148 1.00000
  O26 O 0.84156 0.62074 0.96667 1.00000
  O27 O 0.75828 0.42672 0.65760 1.00000
  O28 O 0.75035 0.90245 0.54810 1.00000
  O29 O 0.65760 0.75828 0.42672 1.00000
  O30 O 0.03333 0.37926 0.15844 1.00000
  O31 O 0.24965 0.45190 0.09755 1.00000
  O32 O 0.83598 0.15756 0.62287 1.00000
  O33 O 0.37926 0.15844 0.03333 1.00000
  O34 O 0.84244 0.16402 0.37713 1.00000
  O35 O 0.54810 0.75035 0.90245 1.00000
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