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K(SnAs)3

Alexandria ALEX

Alex-ID: agm005251983 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
K(SnAs)3
Alex-ID
agm005251983
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
856.22
ų
Cell a
4.1589
Å
Cell b
10.4868
Å
Cell c
19.6322
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(SnAs)3
K
4.00 · 14.3%
Sn
12.00 · 42.9%
As
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2583
eV/atom
Corrected total energy
-115.5795
eV
Raw total energy
-115.5795
eV

Electronic Structure

Indirect band gap
0.4455
eV
Direct band gap
0.7106
eV
DOS at Fermi level
-0.0552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_118_spg62

Decomposition

K(SnAs)3

Computed at

2023-05-11 09:06:22.825109

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: agm005251983).

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 agm005251983
data_agm005251983
_cell_length_a     4.15885
_cell_length_b     10.48680
_cell_length_c     19.63221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       856.22021
_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 0.75000 0.77825 0.45790 1.00000
  K2 K 0.75000 0.27825 0.04210 1.00000
  K3 K 0.25000 0.22175 0.54210 1.00000
  K4 K 0.25000 0.72175 0.95790 1.00000
  Sn1 Sn 0.75000 0.66152 0.15073 1.00000
  Sn2 Sn 0.75000 0.16152 0.34927 1.00000
  Sn3 Sn 0.25000 0.33848 0.84927 1.00000
  Sn4 Sn 0.25000 0.83848 0.65073 1.00000
  Sn5 Sn 0.75000 0.62123 0.75947 1.00000
  Sn6 Sn 0.75000 0.12123 0.74053 1.00000
  Sn7 Sn 0.25000 0.37877 0.24053 1.00000
  Sn8 Sn 0.25000 0.87877 0.25947 1.00000
  Sn9 Sn 0.75000 0.49413 0.62363 1.00000
  Sn10 Sn 0.75000 0.99413 0.87637 1.00000
  Sn11 Sn 0.25000 0.50587 0.37637 1.00000
  Sn12 Sn 0.25000 0.00587 0.12363 1.00000
  As1 As 0.75000 0.99226 0.62119 1.00000
  As2 As 0.75000 0.49226 0.87881 1.00000
  As3 As 0.25000 0.00774 0.37881 1.00000
  As4 As 0.25000 0.50774 0.12119 1.00000
  As5 As 0.75000 0.86270 0.07040 1.00000
  As6 As 0.75000 0.36270 0.42960 1.00000
  As7 As 0.25000 0.13730 0.92960 1.00000
  As8 As 0.25000 0.63730 0.57040 1.00000
  As9 As 0.75000 0.71659 0.28305 1.00000
  As10 As 0.75000 0.21659 0.21695 1.00000
  As11 As 0.25000 0.28341 0.71695 1.00000
  As12 As 0.25000 0.78341 0.78305 1.00000
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