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KRb15

Alexandria ALEX

Alex-ID: agm067969372 · Space group: Amm2 (#38)

Basic Information

Formula
KRb15
Alex-ID
agm067969372
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
1,433.99
ų
Cell a
10.0433
Å
Cell b
16.3013
Å
Cell c
10.0686
Å
α angle
90.00
°
β angle
119.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb15
K
1.00 · 6.3%
Rb
15.00 · 93.8%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-15.5434
eV
Raw total energy
-15.5434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
14.8855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB15_7_spg187

Decomposition

Rb K

Computed at

2024-12-05 11:09:31

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: agm067969372).

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 agm067969372
data_agm067969372
_cell_length_a     10.04327
_cell_length_b     16.30127
_cell_length_c     10.06865
_cell_angle_alpha  90.00000
_cell_angle_beta   119.55068
_cell_angle_gamma  90.00000
_cell_volume       1433.99214
_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 0.95818 0.00000 0.04341 1.00000
  Rb1 Rb 0.79285 0.50000 0.20451 1.00000
  Rb2 Rb 0.29220 0.50000 0.70527 1.00000
  Rb3 Rb 0.45825 0.00000 0.04424 1.00000
  Rb4 Rb 0.29209 0.50000 0.20558 1.00000
  Rb5 Rb 0.95829 0.00000 0.54431 1.00000
  Rb6 Rb 0.79274 0.50000 0.70569 1.00000
  Rb7 Rb 0.12325 0.75278 0.37365 1.00000
  Rb8 Rb 0.12325 0.24722 0.37365 1.00000
  Rb9 Rb 0.62654 0.75240 0.87657 1.00000
  Rb10 Rb 0.62654 0.24760 0.87657 1.00000
  Rb11 Rb 0.62465 0.74925 0.37555 1.00000
  Rb12 Rb 0.62465 0.25075 0.37555 1.00000
  Rb13 Rb 0.12338 0.75191 0.87675 1.00000
  Rb14 Rb 0.12338 0.24809 0.87675 1.00000
  Rb15 Rb 0.45941 0.00000 0.54328 1.00000
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