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K2SnAuI5

Alexandria ALEX

Alex-ID: agm005155575 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2SnAuI5
Alex-ID
agm005155575
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
731.71
ų
Cell a
4.6634
Å
Cell b
10.6765
Å
Cell c
15.0598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SnAuI5
K
4.00 · 22.2%
Sn
2.00 · 11.1%
Au
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.8245
eV/atom
Corrected total energy
-49.3119
eV
Raw total energy
-49.3119
eV

Electronic Structure

Indirect band gap
1.6295
eV
Direct band gap
1.6317
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

K6SnI8 SnI2 AuI

Computed at

2023-01-08 10:16:16.997058

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: agm005155575).

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 agm005155575
data_agm005155575
_cell_length_a     4.66341
_cell_length_b     10.67646
_cell_length_c     15.05980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.61489
_cell_volume       731.70729
_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 0.87968 0.75935 0.83392 1.00000
  K2 K 0.12107 0.24215 0.69923 1.00000
  K3 K 0.12032 0.24065 0.33392 1.00000
  K4 K 0.87893 0.75785 0.19923 1.00000
  Sn1 Sn 0.79690 0.59380 0.51561 1.00000
  Sn2 Sn 0.20310 0.40620 0.01561 1.00000
  Au1 Au 0.52705 0.05409 0.93732 1.00000
  Au2 Au 0.47295 0.94591 0.43732 1.00000
  I1 I 0.35126 0.70252 0.01585 1.00000
  I2 I 0.70461 0.40923 0.86559 1.00000
  I3 I 0.49824 0.99648 0.76153 1.00000
  I4 I 0.29638 0.59276 0.66242 1.00000
  I5 I 0.95895 0.91790 0.53250 1.00000
  I6 I 0.64874 0.29748 0.51585 1.00000
  I7 I 0.29539 0.59077 0.36559 1.00000
  I8 I 0.50176 0.00352 0.26153 1.00000
  I9 I 0.70362 0.40724 0.16242 1.00000
  I10 I 0.04105 0.08210 0.03250 1.00000
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