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Rb3TmTa2O8

Alexandria ALEX

Alex-ID: agm004668317 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Rb3TmTa2O8
Alex-ID
agm004668317
Elements
4
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
270.73
ų
Cell a
6.2312
Å
Cell b
6.2312
Å
Cell c
8.0512
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3TmTa2O8
Rb
3.00 · 21.4%
Tm
1.00 · 7.1%
Ta
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-3.0957
eV/atom
Corrected total energy
-114.0850
eV
Raw total energy
-108.4666
eV

Electronic Structure

Indirect band gap
4.2254
eV
Direct band gap
4.3110
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_188_spg164

Decomposition

Rb8Ta6O19 Rb3TaO4 Tm2O3

Computed at

2022-06-22 20:16:18.639284

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: agm004668317).

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 agm004668317
data_agm004668317
_cell_length_a     6.23118
_cell_length_b     6.23118
_cell_length_c     8.05118
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       270.72665
_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 0.33333 0.66667 0.69751 1.00000
  Rb2 Rb 0.66667 0.33333 0.30249 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.33333 0.66667 0.25603 1.00000
  Ta2 Ta 0.66667 0.33333 0.74397 1.00000
  O1 O 0.33333 0.66667 0.03009 1.00000
  O2 O 0.66667 0.33333 0.96991 1.00000
  O3 O 0.16877 0.83123 0.33616 1.00000
  O4 O 0.83123 0.16877 0.66384 1.00000
  O5 O 0.16877 0.33753 0.33616 1.00000
  O6 O 0.83123 0.66247 0.66384 1.00000
  O7 O 0.66247 0.83123 0.33616 1.00000
  O8 O 0.33753 0.16877 0.66384 1.00000
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