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KRb7

Alexandria ALEX

Alex-ID: agm015575432 · Space group: Pmmm (#47)

Basic Information

Formula
KRb7
Alex-ID
agm015575432
Elements
2
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
706.45
ų
Cell a
10.7374
Å
Cell b
5.3573
Å
Cell c
12.2812
Å
α angle
90.00
°
β angle
89.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb7
K
1.00 · 12.5%
Rb
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
0.0053
eV/atom
Corrected total energy
-7.8330
eV
Raw total energy
-7.8330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.7307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_83_spg25

Decomposition

Rb K

Computed at

2024-12-05 09:45:09

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: agm015575432).

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 agm015575432
data_agm015575432
_cell_length_a     10.73741
_cell_length_b     5.35727
_cell_length_c     12.28124
_cell_angle_alpha  90.00000
_cell_angle_beta   89.81424
_cell_angle_gamma  90.00000
_cell_volume       706.45329
_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 0.62406 0.00000 0.37492 1.00000
  Rb1 Rb 0.86961 0.50000 0.61726 1.00000
  Rb2 Rb 0.38082 0.50000 0.13066 1.00000
  Rb3 Rb 0.38036 0.50000 0.61954 1.00000
  Rb4 Rb 0.62586 0.00000 0.87481 1.00000
  Rb5 Rb 0.12603 0.00000 0.37483 1.00000
  Rb6 Rb 0.12414 0.00000 0.87499 1.00000
  Rb7 Rb 0.86913 0.50000 0.13293 1.00000
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