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K7Rb5

Alexandria ALEX

Alex-ID: agm084417138 · Space group: Immm (#71)

Basic Information

Formula
K7Rb5
Alex-ID
agm084417138
Elements
2
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
955.26
ų
Cell a
12.7658
Å
Cell b
12.7658
Å
Cell c
12.7658
Å
α angle
148.61
°
β angle
116.45
°
γ angle
72.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7Rb5
K
7.00 · 58.3%
Rb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
0.0093
eV/atom
Corrected total energy
-12.4416
eV
Raw total energy
-12.4416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
10.0920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_467_spg12

Decomposition

Rb K

Computed at

2025-03-01 07:22:44

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: agm084417138).

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 agm084417138
data_agm084417138
_cell_length_a     12.76580
_cell_length_b     12.76580
_cell_length_c     12.76580
_cell_angle_alpha  148.61485
_cell_angle_beta   116.44571
_cell_angle_gamma  72.60032
_cell_volume       955.26236
_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 0.33567 0.33567 1.00000 1.00000
  K2 K 0.66433 0.66433 0.00000 1.00000
  K3 K 0.74451 0.50000 0.24451 1.00000
  K4 K 0.25549 0.50000 0.75549 1.00000
  K5 K 0.83443 0.33443 0.50000 1.00000
  K6 K 0.16557 0.66557 0.50000 1.00000
  K7 K 0.50000 0.00000 0.50000 1.00000
  Rb1 Rb 0.41842 0.16607 0.25235 1.00000
  Rb2 Rb 0.58158 0.83393 0.74765 1.00000
  Rb3 Rb 0.91372 0.16607 0.74765 1.00000
  Rb4 Rb 0.08628 0.83393 0.25235 1.00000
  Rb5 Rb 0.00000 0.00000 0.00000 1.00000
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