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Rb6HfSn8

Alexandria ALEX

Alex-ID: agm072666166 · Space group: P-1 (#2)

Basic Information

Formula
Rb6HfSn8
Alex-ID
agm072666166
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
650.78
ų
Cell a
8.2081
Å
Cell b
10.4916
Å
Cell c
10.0504
Å
α angle
125.32
°
β angle
98.13
°
γ angle
102.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6HfSn8
Rb
6.00 · 40.0%
Hf
1.00 · 6.7%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.1994
eV/atom
Corrected total energy
-50.7728
eV
Raw total energy
-50.7728
eV

Electronic Structure

Indirect band gap
0.6045
eV
Direct band gap
0.7919
eV
DOS at Fermi level
-0.1968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_346_spg12

Decomposition

RbSn2 Hf5Sn4 RbSn

Computed at

2024-10-07 07:46:34.982185

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: agm072666166).

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 agm072666166
data_agm072666166
_cell_length_a     8.20808
_cell_length_b     10.49163
_cell_length_c     10.05043
_cell_angle_alpha  125.32078
_cell_angle_beta   98.13033
_cell_angle_gamma  102.31505
_cell_volume       650.78032
_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
  Rb1 Rb 0.02492 0.76297 0.42881 1.00000
  Rb2 Rb 0.54851 0.30927 0.74886 1.00000
  Rb3 Rb 0.39889 0.75041 0.76715 1.00000
  Rb4 Rb 0.97508 0.23703 0.57119 1.00000
  Rb5 Rb 0.45149 0.69073 0.25114 1.00000
  Rb6 Rb 0.60111 0.24959 0.23285 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.82018 0.64074 0.71340 1.00000
  Sn2 Sn 0.17982 0.35926 0.28660 1.00000
  Sn3 Sn 0.07670 0.66580 0.96949 1.00000
  Sn4 Sn 0.79827 0.80416 0.08845 1.00000
  Sn5 Sn 0.79025 0.98301 0.72499 1.00000
  Sn6 Sn 0.92330 0.33420 0.03051 1.00000
  Sn7 Sn 0.20173 0.19584 0.91155 1.00000
  Sn8 Sn 0.20975 0.01699 0.27501 1.00000
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