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RbThWO6

Alexandria ALEX

Alex-ID: agm005069079 · Space group: Imma (#74)

Basic Information

Formula
RbThWO6
Alex-ID
agm005069079
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
349.60
ų
Cell a
8.1902
Å
Cell b
7.7076
Å
Cell c
7.8925
Å
α angle
119.23
°
β angle
121.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbThWO6
Rb
2.00 · 11.1%
Th
2.00 · 11.1%
W
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
-2.6890
eV/atom
Corrected total energy
-150.5875
eV
Raw total energy
-133.4580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
11.1791
Total magnetisation
1.6484
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

Rb2W4O13 RbO4 Rb2W2O7 ThO2

Computed at

2022-12-22 14:56:12.045563

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: agm005069079).

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 agm005069079
data_agm005069079
_cell_length_a     8.19019
_cell_length_b     7.70756
_cell_length_c     7.89251
_cell_angle_alpha  119.22781
_cell_angle_beta   121.25568
_cell_angle_gamma  90.00000
_cell_volume       349.59903
_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 0.82727 0.57727 0.65454 1.00000
  Rb2 Rb 0.17273 0.42273 0.34546 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
  W2 W 0.50000 0.00000 0.00000 1.00000
  O1 O 0.47084 0.72084 0.94167 1.00000
  O2 O 0.82743 0.07743 0.65485 1.00000
  O3 O 0.78879 0.09520 0.24493 1.00000
  O4 O 0.45614 0.64973 0.24493 1.00000
  O5 O 0.45614 0.09520 0.24493 1.00000
  O6 O 0.78879 0.64973 0.24493 1.00000
  O7 O 0.52916 0.27916 0.05833 1.00000
  O8 O 0.17257 0.92257 0.34515 1.00000
  O9 O 0.21121 0.90480 0.75507 1.00000
  O10 O 0.54386 0.35027 0.75507 1.00000
  O11 O 0.54386 0.90480 0.75507 1.00000
  O12 O 0.21121 0.35027 0.75507 1.00000
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