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KRe2Sn9

Alexandria ALEX

Alex-ID: agm044822892 · Space group: P6/mmm (#191)

Basic Information

Formula
KRe2Sn9
Alex-ID
agm044822892
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
329.49
ų
Cell a
9.1254
Å
Cell b
9.1254
Å
Cell c
4.5688
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRe2Sn9
K
1.00 · 8.3%
Re
2.00 · 16.7%
Sn
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1638
eV/atom
Formation energy
0.0919
eV/atom
Corrected total energy
-60.9206
eV
Raw total energy
-60.9206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_94_spg191

Decomposition

K4Sn23 Sn Re

Computed at

2025-05-19 20:58:23

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: agm044822892).

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 agm044822892
data_agm044822892
_cell_length_a     9.12538
_cell_length_b     9.12538
_cell_length_c     4.56884
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       329.48684
_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 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.66667 0.33333 0.00000 1.00000
  Re2 Re 0.33333 0.66667 0.00000 1.00000
  Sn1 Sn 0.78858 0.21142 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Sn3 Sn 0.50000 0.50000 0.00000 1.00000
  Sn4 Sn 0.42284 0.21142 0.50000 1.00000
  Sn5 Sn 0.21142 0.78858 0.50000 1.00000
  Sn6 Sn 0.21142 0.42284 0.50000 1.00000
  Sn7 Sn 0.57716 0.78858 0.50000 1.00000
  Sn8 Sn 0.00000 0.50000 0.00000 1.00000
  Sn9 Sn 0.78858 0.57716 0.50000 1.00000
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