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RbTe2WO8

Alexandria ALEX

Alex-ID: agm004874501 · Space group: C2/m (#12)

Basic Information

Formula
RbTe2WO8
Alex-ID
agm004874501
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.28
ų
Cell a
5.6043
Å
Cell b
6.4474
Å
Cell c
7.9515
Å
α angle
63.04
°
β angle
69.37
°
γ angle
64.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTe2WO8
Rb
1.00 · 8.3%
Te
2.00 · 16.7%
W
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4638
eV/atom
Formation energy
-1.3923
eV/atom
Corrected total energy
-76.5778
eV
Raw total energy
-66.6084
eV

Electronic Structure

Indirect band gap
1.0130
eV
Direct band gap
1.3689
eV
DOS at Fermi level
-0.0213
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

Rb2Te(WO4)3 Rb(TeO3)2 TeO2

Computed at

2023-01-06 01:36:29.001226

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: agm004874501).

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 agm004874501
data_agm004874501
_cell_length_a     5.60433
_cell_length_b     6.44743
_cell_length_c     7.95152
_cell_angle_alpha  63.03865
_cell_angle_beta   69.36542
_cell_angle_gamma  64.23903
_cell_volume       226.27691
_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
  Te1 Te 0.29367 0.25699 0.15568 1.00000
  Te2 Te 0.70633 0.74301 0.84432 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.86201 0.62905 0.64694 1.00000
  O2 O 0.69860 0.51321 0.08959 1.00000
  O3 O 0.13799 0.37095 0.35306 1.00000
  O4 O 0.30140 0.48679 0.91041 1.00000
  O5 O 0.63899 0.01913 0.19108 1.00000
  O6 O 0.36101 0.98087 0.80892 1.00000
  O7 O 0.15080 0.01913 0.19108 1.00000
  O8 O 0.84920 0.98087 0.80892 1.00000
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