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K7RbNa5

Alexandria ALEX

Alex-ID: agm003679862 · Space group: Imm2 (#44)

Basic Information

Formula
K7RbNa5
Alex-ID
agm003679862
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
772.11
ų
Cell a
7.7275
Å
Cell b
10.7176
Å
Cell c
10.7176
Å
α angle
81.49
°
β angle
68.87
°
γ angle
68.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7RbNa5
K
7.00 · 53.8%
Rb
1.00 · 7.7%
Na
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-14.9983
eV
Raw total energy
-14.9983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

K Rb KNa2

Computed at

2022-04-10 07:24:13.591302

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: agm003679862).

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 agm003679862
data_agm003679862
_cell_length_a     7.72749
_cell_length_b     10.71759
_cell_length_c     10.71759
_cell_angle_alpha  81.49143
_cell_angle_beta   68.86876
_cell_angle_gamma  68.86876
_cell_volume       772.10585
_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 0.65760 0.34240 0.34240 1.00000
  K2 K 0.34537 0.65463 0.65463 1.00000
  K3 K 0.99211 0.35246 0.66333 1.00000
  K4 K 0.99211 0.66333 0.35246 1.00000
  K5 K 0.27634 0.22366 0.22366 1.00000
  K6 K 0.50395 0.79964 0.19246 1.00000
  K7 K 0.50395 0.19246 0.79964 1.00000
  Rb1 Rb 0.01789 0.98211 0.98211 1.00000
  Na1 Na 0.49604 0.99317 0.51390 1.00000
  Na2 Na 0.99690 0.99317 0.51390 1.00000
  Na3 Na 0.49604 0.51390 0.99317 1.00000
  Na4 Na 0.99690 0.51390 0.99317 1.00000
  Na5 Na 0.72482 0.77518 0.77518 1.00000
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