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Rb4Dy6F19

Alexandria ALEX

Alex-ID: agm005718436 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula
Rb4Dy6F19
Alex-ID
agm005718436
Elements
3
Sites
29
Space group
I23 (#197)
Crystal system
cubic
Volume
699.83
ų
Cell a
9.6873
Å
Cell b
9.6873
Å
Cell c
9.6873
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Dy6F19
Rb
4.00 · 13.8%
Dy
6.00 · 20.7%
F
19.00 · 65.5%

Energy & Stability

Energy above hull
0.1631
eV/atom
Formation energy
-3.8009
eV/atom
Corrected total energy
-168.7103
eV
Raw total energy
-168.7102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B6C19_1_spg197

Decomposition

RbDy2F7 Rb Dy

Computed at

2023-07-01 02:07:18.011502

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: agm005718436).

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 agm005718436
data_agm005718436
_cell_length_a     9.68734
_cell_length_b     9.68734
_cell_length_c     9.68734
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       699.82804
_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 0.00000 0.72646 1.00000
  Rb2 Rb 1.00000 0.72646 0.00000 1.00000
  Rb3 Rb 0.27354 0.27354 0.27354 1.00000
  Rb4 Rb 0.72646 0.00000 0.00000 1.00000
  Dy1 Dy 0.33881 0.50000 0.83881 1.00000
  Dy2 Dy 0.66119 0.50000 0.16119 1.00000
  Dy3 Dy 0.16119 0.66119 0.50000 1.00000
  Dy4 Dy 0.83881 0.33881 0.50000 1.00000
  Dy5 Dy 0.50000 0.83881 0.33881 1.00000
  Dy6 Dy 0.50000 0.16119 0.66119 1.00000
  F1 F 0.61950 0.00000 0.61950 1.00000
  F2 F 0.38050 1.00000 0.38050 1.00000
  F3 F 0.38050 0.38050 1.00000 1.00000
  F4 F 0.61950 0.61950 0.00000 1.00000
  F5 F 1.00000 0.61950 0.61950 1.00000
  F6 F 0.00000 0.38050 0.38050 1.00000
  F7 F 0.00000 0.00000 0.00000 1.00000
  F8 F 0.36558 0.30561 0.66628 1.00000
  F9 F 0.63442 0.30070 0.94003 1.00000
  F10 F 0.63933 0.69930 0.33372 1.00000
  F11 F 0.94003 0.63442 0.30070 1.00000
  F12 F 0.36067 0.69439 0.05997 1.00000
  F13 F 0.66628 0.36558 0.30561 1.00000
  F14 F 0.05997 0.36067 0.69439 1.00000
  F15 F 0.33372 0.63933 0.69930 1.00000
  F16 F 0.69439 0.05997 0.36067 1.00000
  F17 F 0.30070 0.94003 0.63442 1.00000
  F18 F 0.30561 0.66628 0.36558 1.00000
  F19 F 0.69930 0.33372 0.63933 1.00000
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