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K4Rb8Si

Alexandria ALEX

Alex-ID: agm097666124 · Space group: Cm (#8)

Basic Information

Formula
K4Rb8Si
Alex-ID
agm097666124
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
980.39
ų
Cell a
7.1368
Å
Cell b
12.4962
Å
Cell c
13.4636
Å
α angle
57.41
°
β angle
90.00
°
γ angle
101.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Rb8Si
K
4.00 · 30.8%
Rb
8.00 · 61.5%
Si
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
0.1010
eV/atom
Corrected total energy
-16.2594
eV
Raw total energy
-16.2594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
9.1539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1838_spg1

Decomposition

K Rb KSi

Computed at

2025-06-18 23:53:26

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: agm097666124).

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 agm097666124
data_agm097666124
_cell_length_a     7.13682
_cell_length_b     12.49616
_cell_length_c     13.46356
_cell_angle_alpha  57.40723
_cell_angle_beta   90.00354
_cell_angle_gamma  101.99300
_cell_volume       980.39069
_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 0.96981 0.88949 0.05507 1.00000
  K2 K 0.93603 0.58724 0.94771 1.00000
  K3 K 0.93538 0.58711 0.46494 1.00000
  K4 K 0.08426 0.93401 0.53305 1.00000
  Rb1 Rb 0.28951 0.20889 0.09160 1.00000
  Rb2 Rb 0.38373 0.62215 0.18900 1.00000
  Rb3 Rb 0.44356 0.61178 0.69406 1.00000
  Rb4 Rb 0.28973 0.20910 0.69961 1.00000
  Rb5 Rb 0.57760 0.91265 0.28763 1.00000
  Rb6 Rb 0.75063 0.26842 0.36583 1.00000
  Rb7 Rb 0.80299 0.27380 0.86320 1.00000
  Rb8 Rb 0.57714 0.91253 0.79974 1.00000
  Si1 Si 0.45963 0.98283 0.00857 1.00000
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