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K2Ac(CdSn)2

Alexandria ALEX

Alex-ID: agm024079347 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2Ac(CdSn)2
Alex-ID
agm024079347
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
276.33
ų
Cell a
12.9893
Å
Cell b
12.9893
Å
Cell c
12.9893
Å
α angle
22.28
°
β angle
22.28
°
γ angle
22.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ac(CdSn)2
K
2.00 · 28.6%
Ac
1.00 · 14.3%
Cd
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.3354
eV/atom
Corrected total energy
-18.5134
eV
Raw total energy
-18.5134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_76_spg12

Decomposition

K2CdSn AcCdSn

Computed at

2025-05-02 15:55:11

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: agm024079347).

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 agm024079347
data_agm024079347
_cell_length_a     12.98930
_cell_length_b     12.98930
_cell_length_c     12.98930
_cell_angle_alpha  22.28308
_cell_angle_beta   22.28308
_cell_angle_gamma  22.28308
_cell_volume       276.32666
_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 0.88307 0.88307 0.88307 1.00000
  K2 K 0.11693 0.11693 0.11693 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.38426 0.38426 0.38426 1.00000
  Cd2 Cd 0.61574 0.61574 0.61574 1.00000
  Sn1 Sn 0.27764 0.27764 0.27764 1.00000
  Sn2 Sn 0.72236 0.72236 0.72236 1.00000
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