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K3RbSn

Alexandria ALEX

Alex-ID: agm070933757 · Space group: P4_332 (#212)

Basic Information

Formula
K3RbSn
Alex-ID
agm070933757
Elements
3
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,354.40
ų
Cell a
11.0641
Å
Cell b
11.0641
Å
Cell c
11.0641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3RbSn
K
12.00 · 60.0%
Rb
4.00 · 20.0%
Sn
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2023
eV/atom
Formation energy
0.0826
eV/atom
Corrected total energy
-31.4556
eV
Raw total energy
-31.4556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0882
eV
DOS at Fermi level
21.9891
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC3_315_spg198

Decomposition

K Rb KSn

Computed at

2024-08-06 23:58:03.379710

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: agm070933757).

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 agm070933757
data_agm070933757
_cell_length_a     11.06408
_cell_length_b     11.06408
_cell_length_c     11.06408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1354.39843
_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 0.62500 0.14631 0.10369 1.00000
  K2 K 0.87500 0.85369 0.60369 1.00000
  K3 K 0.37500 0.64631 0.39631 1.00000
  K4 K 0.12500 0.35369 0.89631 1.00000
  K5 K 0.10369 0.62500 0.14631 1.00000
  K6 K 0.60369 0.87500 0.85369 1.00000
  K7 K 0.39631 0.37500 0.64631 1.00000
  K8 K 0.89631 0.12500 0.35369 1.00000
  K9 K 0.14631 0.10369 0.62500 1.00000
  K10 K 0.85369 0.60369 0.87500 1.00000
  K11 K 0.64631 0.39631 0.37500 1.00000
  K12 K 0.35369 0.89631 0.12500 1.00000
  Rb1 Rb 0.12500 0.12500 0.12500 1.00000
  Rb2 Rb 0.37500 0.87500 0.62500 1.00000
  Rb3 Rb 0.87500 0.62500 0.37500 1.00000
  Rb4 Rb 0.62500 0.37500 0.87500 1.00000
  Sn1 Sn 0.62500 0.62500 0.62500 1.00000
  Sn2 Sn 0.87500 0.37500 0.12500 1.00000
  Sn3 Sn 0.37500 0.12500 0.87500 1.00000
  Sn4 Sn 0.12500 0.87500 0.37500 1.00000
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