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K2Ca(SnAu)2

Alexandria ALEX

Alex-ID: agm025124121 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2Ca(SnAu)2
Alex-ID
agm025124121
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
245.39
ų
Cell a
4.9069
Å
Cell b
4.9069
Å
Cell c
12.0769
Å
α angle
78.79
°
β angle
101.21
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ca(SnAu)2
K
2.00 · 28.6%
Ca
1.00 · 14.3%
Sn
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.4652
eV/atom
Corrected total energy
-22.0230
eV
Raw total energy
-22.0230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
3.7962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

K3Sn4Au K23(Sn3Au4)3 CaSnAu

Computed at

2025-06-22 15:36:32

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: agm025124121).

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 agm025124121
data_agm025124121
_cell_length_a     4.90687
_cell_length_b     4.90687
_cell_length_c     12.07692
_cell_angle_alpha  78.79311
_cell_angle_beta   101.20689
_cell_angle_gamma  120.00543
_cell_volume       245.38683
_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 0.10605 0.89395 0.83062 1.00000
  K2 K 0.89395 0.10605 0.16938 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.71087 0.28913 0.63809 1.00000
  Sn2 Sn 0.28913 0.71087 0.36191 1.00000
  Au1 Au 0.62628 0.37372 0.37360 1.00000
  Au2 Au 0.37372 0.62628 0.62640 1.00000
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