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KRb6AuF

Alexandria ALEX

Alex-ID: agm005097152 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
KRb6AuF
Alex-ID
agm005097152
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
569.27
ų
Cell a
8.8041
Å
Cell b
8.8041
Å
Cell c
8.4952
Å
α angle
90.10
°
β angle
89.90
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb6AuF
K
1.00 · 11.1%
Rb
6.00 · 66.7%
Au
1.00 · 11.1%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.6239
eV/atom
Corrected total energy
-17.2211
eV
Raw total energy
-17.2211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Rb5Au3 KF Rb

Computed at

2022-12-15 11:49:25.755636

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: agm005097152).

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 agm005097152
data_agm005097152
_cell_length_a     8.80406
_cell_length_b     8.80410
_cell_length_c     8.49525
_cell_angle_alpha  90.09981
_cell_angle_beta   89.90069
_cell_angle_gamma  59.82781
_cell_volume       569.26646
_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
  K1 K 0.99996 0.99999 0.99999 1.00000
  Rb1 Rb 0.03474 0.38103 0.28803 1.00000
  Rb2 Rb 0.38099 0.03477 0.71195 1.00000
  Rb3 Rb 0.58486 0.38121 0.71110 1.00000
  Rb4 Rb 0.03303 0.58543 0.71094 1.00000
  Rb5 Rb 0.38118 0.58488 0.28888 1.00000
  Rb6 Rb 0.58539 0.03306 0.28904 1.00000
  Au1 Au 0.66633 0.66636 0.49999 1.00000
  F1 F 0.33327 0.33330 0.49998 1.00000
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