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Cs2RbWF6

Alexandria ALEX

Alex-ID: agm057829828 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2RbWF6
Alex-ID
agm057829828
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
444.94
ų
Cell a
6.7978
Å
Cell b
6.8142
Å
Cell c
11.7440
Å
α angle
54.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbWF6
Cs
4.00 · 20.0%
Rb
2.00 · 10.0%
W
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9090
eV/atom
Corrected total energy
-106.4936
eV
Raw total energy
-97.7916
eV

Electronic Structure

Indirect band gap
3.2923
eV
Direct band gap
3.2923
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Cs2RbWF6

Computed at

2024-10-04 00:31:24.911142

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: agm057829828).

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 agm057829828
data_agm057829828
_cell_length_a     6.79782
_cell_length_b     6.81425
_cell_length_c     11.74396
_cell_angle_alpha  54.87594
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       444.94492
_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
  Cs1 Cs 0.02237 0.75622 0.24897 1.00000
  Cs2 Cs 0.47763 0.75622 0.74897 1.00000
  Cs3 Cs 0.97763 0.24378 0.75103 1.00000
  Cs4 Cs 0.52237 0.24378 0.25103 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.50000 0.00000 0.00000 1.00000
  F1 F 0.30789 0.21206 0.03087 1.00000
  F2 F 0.19211 0.21206 0.53087 1.00000
  F3 F 0.69211 0.78794 0.96913 1.00000
  F4 F 0.80789 0.78794 0.46913 1.00000
  F5 F 0.24532 0.84569 0.46569 1.00000
  F6 F 0.25468 0.84569 0.96569 1.00000
  F7 F 0.75468 0.15431 0.53431 1.00000
  F8 F 0.74532 0.15431 0.03431 1.00000
  F9 F 0.48609 0.72325 0.21670 1.00000
  F10 F 0.01391 0.72325 0.71670 1.00000
  F11 F 0.51391 0.27675 0.78330 1.00000
  F12 F 0.98609 0.27675 0.28330 1.00000
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