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K4Rb3

Alexandria ALEX

Alex-ID: agm028938579 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
K4Rb3
Alex-ID
agm028938579
Elements
2
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,673.21
ų
Cell a
8.2649
Å
Cell b
14.2777
Å
Cell c
15.6589
Å
α angle
70.89
°
β angle
78.87
°
γ angle
74.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Rb3
K
12.00 · 57.1%
Rb
9.00 · 42.9%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
0.0071
eV/atom
Corrected total energy
-21.7849
eV
Raw total energy
-21.7849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_2583_spg1

Decomposition

Rb K

Computed at

2025-03-29 08:50:58

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: agm028938579).

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 agm028938579
data_agm028938579
_cell_length_a     8.26490
_cell_length_b     14.27771
_cell_length_c     15.65889
_cell_angle_alpha  70.88915
_cell_angle_beta   78.87391
_cell_angle_gamma  74.79783
_cell_volume       1673.20705
_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 0.18966 0.81246 0.90530 1.00000
  K2 K 0.77360 0.09234 0.75846 1.00000
  K3 K 0.47020 0.28481 0.33406 1.00000
  K4 K 0.05371 0.90155 0.19173 1.00000
  K5 K 0.90177 0.66847 0.47224 1.00000
  K6 K 0.05038 0.57264 0.19219 1.00000
  K7 K 0.60827 0.52662 0.05058 1.00000
  K8 K 0.33259 0.04776 0.62142 1.00000
  K9 K 0.90933 0.33397 0.47323 1.00000
  K10 K 0.75136 0.76550 0.76471 1.00000
  K11 K 0.19781 0.13502 0.90319 1.00000
  K12 K 0.48137 0.95362 0.33278 1.00000
  Rb1 Rb 0.62539 0.18909 0.04573 1.00000
  Rb2 Rb 0.76430 0.43014 0.75872 1.00000
  Rb3 Rb 0.47816 0.61732 0.33314 1.00000
  Rb4 Rb 0.62587 0.85572 0.04553 1.00000
  Rb5 Rb 0.32741 0.71995 0.61902 1.00000
  Rb6 Rb 0.04531 0.23820 0.19278 1.00000
  Rb7 Rb 0.33659 0.37319 0.61816 1.00000
  Rb8 Rb 0.17871 0.48101 0.90927 1.00000
  Rb9 Rb 0.89821 0.00065 0.47777 1.00000
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