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KSr2(SnSb2)2

Alexandria ALEX

Alex-ID: agm011537553 · Space group: C2/m (#12)

Basic Information

Formula
KSr2(SnSb2)2
Alex-ID
agm011537553
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.12
ų
Cell a
8.9239
Å
Cell b
8.9239
Å
Cell c
8.0213
Å
α angle
73.77
°
β angle
73.77
°
γ angle
31.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSr2(SnSb2)2
K
1.00 · 11.1%
Sr
2.00 · 22.2%
Sn
2.00 · 22.2%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
-0.4853
eV/atom
Corrected total energy
-33.3441
eV
Raw total energy
-33.3441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

Sr5(SnSb3)2 Sr(SnSb)2 Sr2Sb3 KSnSb

Computed at

2024-04-22 14:19:37.323559

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: agm011537553).

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 agm011537553
data_agm011537553
_cell_length_a     8.92386
_cell_length_b     8.92386
_cell_length_c     8.02127
_cell_angle_alpha  73.76946
_cell_angle_beta   73.76946
_cell_angle_gamma  31.24999
_cell_volume       317.11653
_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
  Sr1 Sr 0.12705 0.12705 0.44905 1.00000
  Sr2 Sr 0.87295 0.87295 0.55095 1.00000
  Sn1 Sn 0.66316 0.66316 0.00787 1.00000
  Sn2 Sn 0.33684 0.33684 0.99213 1.00000
  Sb1 Sb 0.22574 0.22574 0.77037 1.00000
  Sb2 Sb 0.77426 0.77426 0.22963 1.00000
  Sb3 Sb 0.50415 0.50415 0.31596 1.00000
  Sb4 Sb 0.49585 0.49585 0.68404 1.00000
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