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RbWF7

Alexandria ALEX

Alex-ID: agm024237877 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula
RbWF7
Alex-ID
agm024237877
Elements
3
Sites
72
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
1,183.20
ų
Cell a
10.5768
Å
Cell b
10.5768
Å
Cell c
10.5768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbWF7
Rb
8.00 · 11.1%
W
8.00 · 11.1%
F
56.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9285
eV/atom
Corrected total energy
-401.7660
eV
Raw total energy
-366.9580
eV

Electronic Structure

Indirect band gap
4.6020
eV
Direct band gap
4.6020
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0595
μB

Additional Information

Prototype ID

ABC7_6_spg205

Decomposition

RbWF7

Computed at

2024-09-27 00:16:22.231295

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: agm024237877).

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 agm024237877
data_agm024237877
_cell_length_a     10.57677
_cell_length_b     10.57677
_cell_length_c     10.57677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1183.20182
_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 0.50000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Rb5 Rb 0.00000 0.00000 0.00000 1.00000
  Rb6 Rb 0.00000 0.50000 0.50000 1.00000
  Rb7 Rb 0.50000 0.00000 0.50000 1.00000
  Rb8 Rb 0.50000 0.50000 0.00000 1.00000
  W1 W 0.77534 0.22466 0.72466 1.00000
  W2 W 0.22466 0.72466 0.77534 1.00000
  W3 W 0.72466 0.77534 0.22466 1.00000
  W4 W 0.27534 0.27534 0.27534 1.00000
  W5 W 0.22466 0.77534 0.27534 1.00000
  W6 W 0.77534 0.27534 0.22466 1.00000
  W7 W 0.27534 0.22466 0.77534 1.00000
  W8 W 0.72466 0.72466 0.72466 1.00000
  F1 F 0.88703 0.35523 0.78385 1.00000
  F2 F 0.11297 0.85523 0.71615 1.00000
  F3 F 0.61297 0.64477 0.28385 1.00000
  F4 F 0.38703 0.14477 0.21615 1.00000
  F5 F 0.78385 0.88703 0.35523 1.00000
  F6 F 0.71615 0.11297 0.85523 1.00000
  F7 F 0.28385 0.61297 0.64477 1.00000
  F8 F 0.21615 0.38703 0.14477 1.00000
  F9 F 0.35523 0.78385 0.88703 1.00000
  F10 F 0.85523 0.71615 0.11297 1.00000
  F11 F 0.64477 0.28385 0.61297 1.00000
  F12 F 0.14477 0.21615 0.38703 1.00000
  F13 F 0.11297 0.64477 0.21615 1.00000
  F14 F 0.88703 0.14477 0.28385 1.00000
  F15 F 0.38703 0.35523 0.71615 1.00000
  F16 F 0.61297 0.85523 0.78385 1.00000
  F17 F 0.21615 0.11297 0.64477 1.00000
  F18 F 0.28385 0.88703 0.14477 1.00000
  F19 F 0.71615 0.38703 0.35523 1.00000
  F20 F 0.78385 0.61297 0.85523 1.00000
  F21 F 0.64477 0.21615 0.11297 1.00000
  F22 F 0.14477 0.28385 0.88703 1.00000
  F23 F 0.35523 0.71615 0.38703 1.00000
  F24 F 0.85523 0.78385 0.61297 1.00000
  F25 F 0.92733 0.12702 0.76224 1.00000
  F26 F 0.07267 0.62702 0.73776 1.00000
  F27 F 0.57267 0.87298 0.26224 1.00000
  F28 F 0.42733 0.37298 0.23776 1.00000
  F29 F 0.76224 0.92733 0.12702 1.00000
  F30 F 0.73776 0.07267 0.62702 1.00000
  F31 F 0.26224 0.57267 0.87298 1.00000
  F32 F 0.23776 0.42733 0.37298 1.00000
  F33 F 0.12702 0.76224 0.92733 1.00000
  F34 F 0.62702 0.73776 0.07267 1.00000
  F35 F 0.87298 0.26224 0.57267 1.00000
  F36 F 0.37298 0.23776 0.42733 1.00000
  F37 F 0.07267 0.87298 0.23776 1.00000
  F38 F 0.92733 0.37298 0.26224 1.00000
  F39 F 0.42733 0.12702 0.73776 1.00000
  F40 F 0.57267 0.62702 0.76224 1.00000
  F41 F 0.23776 0.07267 0.87298 1.00000
  F42 F 0.26224 0.92733 0.37298 1.00000
  F43 F 0.73776 0.42733 0.12702 1.00000
  F44 F 0.76224 0.57267 0.62702 1.00000
  F45 F 0.87298 0.23776 0.07267 1.00000
  F46 F 0.37298 0.26224 0.92733 1.00000
  F47 F 0.12702 0.73776 0.42733 1.00000
  F48 F 0.62702 0.76224 0.57267 1.00000
  F49 F 0.66973 0.33027 0.83027 1.00000
  F50 F 0.33027 0.83027 0.66973 1.00000
  F51 F 0.83027 0.66973 0.33027 1.00000
  F52 F 0.16973 0.16973 0.16973 1.00000
  F53 F 0.33027 0.66973 0.16973 1.00000
  F54 F 0.66973 0.16973 0.33027 1.00000
  F55 F 0.16973 0.33027 0.66973 1.00000
  F56 F 0.83027 0.83027 0.83027 1.00000
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