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Rb8La(WO4)6

Alexandria ALEX

Alex-ID: agm021504239 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Rb8La(WO4)6
Alex-ID
agm021504239
Elements
4
Sites
78
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,551.20
ų
Cell a
10.9125
Å
Cell b
10.9125
Å
Cell c
15.2862
Å
α angle
83.01
°
β angle
83.01
°
γ angle
118.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8La(WO4)6
Rb
16.00 · 20.5%
La
2.00 · 2.6%
W
12.00 · 15.4%
O
48.00 · 61.5%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-2.3038
eV/atom
Corrected total energy
-598.4664
eV
Raw total energy
-512.5445
eV

Electronic Structure

Indirect band gap
0.0249
eV
Direct band gap
0.0276
eV
DOS at Fermi level
61.0243
Total magnetisation
3.1194
μB

Additional Information

Prototype ID

AB6C8D24_2_spg15

Decomposition

Rb2W2O7 RbO4 RbLa(WO4)2 Rb2WO4

Computed at

2024-09-29 01:24:05.818330

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: agm021504239).

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 agm021504239
data_agm021504239
_cell_length_a     10.91246
_cell_length_b     10.91246
_cell_length_c     15.28620
_cell_angle_alpha  83.00570
_cell_angle_beta   83.00570
_cell_angle_gamma  118.65423
_cell_volume       1551.19975
_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 0.91687 0.08313 0.75000 1.00000
  Rb2 Rb 0.08313 0.91687 0.25000 1.00000
  Rb3 Rb 0.96731 0.81534 0.54703 1.00000
  Rb4 Rb 0.18466 0.03269 0.95297 1.00000
  Rb5 Rb 0.03269 0.18466 0.45297 1.00000
  Rb6 Rb 0.81534 0.96731 0.04703 1.00000
  Rb7 Rb 0.32338 0.48087 0.54396 1.00000
  Rb8 Rb 0.51913 0.67662 0.95604 1.00000
  Rb9 Rb 0.67662 0.51913 0.45604 1.00000
  Rb10 Rb 0.48087 0.32338 0.04396 1.00000
  Rb11 Rb 0.58852 0.41148 0.75000 1.00000
  Rb12 Rb 0.41148 0.58852 0.25000 1.00000
  Rb13 Rb 0.67063 0.16677 0.54510 1.00000
  Rb14 Rb 0.83323 0.32937 0.95490 1.00000
  Rb15 Rb 0.32937 0.83323 0.45490 1.00000
  Rb16 Rb 0.16677 0.67063 0.04510 1.00000
  La1 La 0.26932 0.73068 0.75000 1.00000
  La2 La 0.73068 0.26932 0.25000 1.00000
  W1 W 0.28542 0.11181 0.65635 1.00000
  W2 W 0.88819 0.71458 0.84365 1.00000
  W3 W 0.71458 0.88819 0.34365 1.00000
  W4 W 0.11181 0.28542 0.15635 1.00000
  W5 W 0.96196 0.45871 0.64873 1.00000
  W6 W 0.54129 0.03804 0.85127 1.00000
  W7 W 0.03804 0.54129 0.35127 1.00000
  W8 W 0.45871 0.96196 0.14873 1.00000
  W9 W 0.59780 0.78473 0.64534 1.00000
  W10 W 0.21527 0.40220 0.85466 1.00000
  W11 W 0.40220 0.21527 0.35466 1.00000
  W12 W 0.78473 0.59780 0.14534 1.00000
  O1 O 0.52540 0.75034 0.76580 1.00000
  O2 O 0.24966 0.47460 0.73420 1.00000
  O3 O 0.47460 0.24966 0.23420 1.00000
  O4 O 0.75034 0.52540 0.26580 1.00000
  O5 O 0.45381 0.79537 0.60150 1.00000
  O6 O 0.20463 0.54619 0.89850 1.00000
  O7 O 0.54619 0.20463 0.39850 1.00000
  O8 O 0.79537 0.45381 0.10150 1.00000
  O9 O 0.61413 0.63940 0.61080 1.00000
  O10 O 0.36060 0.38587 0.88920 1.00000
  O11 O 0.38587 0.36060 0.38920 1.00000
  O12 O 0.63940 0.61413 0.11080 1.00000
  O13 O 0.88630 0.38687 0.76740 1.00000
  O14 O 0.61313 0.11370 0.73260 1.00000
  O15 O 0.11370 0.61313 0.23260 1.00000
  O16 O 0.38687 0.88630 0.26740 1.00000
  O17 O 0.76258 0.95452 0.60531 1.00000
  O18 O 0.04548 0.23742 0.89469 1.00000
  O19 O 0.23742 0.04548 0.39469 1.00000
  O20 O 0.95452 0.76258 0.10531 1.00000
  O21 O 0.12281 0.63518 0.63364 1.00000
  O22 O 0.36482 0.87719 0.86636 1.00000
  O23 O 0.87719 0.36482 0.36636 1.00000
  O24 O 0.63518 0.12281 0.13364 1.00000
  O25 O 0.00078 0.33380 0.60036 1.00000
  O26 O 0.66620 0.99922 0.89964 1.00000
  O27 O 0.99922 0.66620 0.39964 1.00000
  O28 O 0.33380 0.00078 0.10036 1.00000
  O29 O 0.82975 0.47699 0.59580 1.00000
  O30 O 0.52301 0.17025 0.90420 1.00000
  O31 O 0.17025 0.52301 0.40420 1.00000
  O32 O 0.47699 0.82975 0.09580 1.00000
  O33 O 0.24455 0.14334 0.76665 1.00000
  O34 O 0.85666 0.75545 0.73335 1.00000
  O35 O 0.75545 0.85666 0.23335 1.00000
  O36 O 0.14334 0.24455 0.26665 1.00000
  O37 O 0.14460 0.09786 0.59898 1.00000
  O38 O 0.90214 0.85540 0.90102 1.00000
  O39 O 0.85540 0.90214 0.40102 1.00000
  O40 O 0.09786 0.14460 0.09898 1.00000
  O41 O 0.29650 0.94792 0.66411 1.00000
  O42 O 0.05208 0.70350 0.83589 1.00000
  O43 O 0.70350 0.05208 0.33589 1.00000
  O44 O 0.94792 0.29650 0.16411 1.00000
  O45 O 0.45366 0.26652 0.59677 1.00000
  O46 O 0.73348 0.54634 0.90323 1.00000
  O47 O 0.54634 0.73348 0.40323 1.00000
  O48 O 0.26652 0.45366 0.09677 1.00000
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