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K3Rb4

Alexandria ALEX

Alex-ID: agm019095973 · Space group: P-1 (#2)

Basic Information

Formula
K3Rb4
Alex-ID
agm019095973
Elements
2
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
576.68
ų
Cell a
4.7195
Å
Cell b
11.9493
Å
Cell c
12.1072
Å
α angle
119.68
°
β angle
103.55
°
γ angle
83.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb4
K
3.00 · 42.9%
Rb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
0.0082
eV/atom
Corrected total energy
-7.1195
eV
Raw total energy
-7.1195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_0_spg12

Decomposition

Rb K

Computed at

2025-05-02 15:13:39

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: agm019095973).

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 agm019095973
data_agm019095973
_cell_length_a     4.71946
_cell_length_b     11.94935
_cell_length_c     12.10718
_cell_angle_alpha  119.67642
_cell_angle_beta   103.54952
_cell_angle_gamma  83.85991
_cell_volume       576.67784
_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 0.47664 0.13893 0.71745 1.00000
  K2 K 0.52336 0.86107 0.28255 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.11277 0.72503 0.56678 1.00000
  Rb2 Rb 0.88723 0.27497 0.43322 1.00000
  Rb3 Rb 0.69842 0.57965 0.86249 1.00000
  Rb4 Rb 0.30158 0.42035 0.13751 1.00000
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