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K4Sr2SnAs4

Alexandria ALEX

Alex-ID: agm003280809 · Space group: P6_3cm (#185)

Alexandria Database API

Basic Information

Formula
K4Sr2SnAs4
Alex-ID
agm003280809
Elements
4
Sites
66
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
2,237.69
ų
Cell a
7.7316
Å
Cell b
18.2810
Å
Cell c
18.2810
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Sr2SnAs4
K
24.00 · 36.4%
Sr
12.00 · 18.2%
Sn
6.00 · 9.1%
As
24.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6871
eV/atom
Corrected total energy
-227.6781
eV
Raw total energy
-227.6781
eV

Electronic Structure

Indirect band gap
0.5389
eV
Direct band gap
0.5389
eV
DOS at Fermi level
-0.4662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_12_spg185

Decomposition

K4Sr2SnAs4

Computed at

2022-05-14 13:14:42.922471

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: agm003280809).

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 agm003280809
data_agm003280809
_cell_length_a     7.73159
_cell_length_b     18.28103
_cell_length_c     18.28103
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2237.69239
_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 0.18903 0.52349 0.34116 1.00000
  K2 K 0.68903 0.47651 0.65884 1.00000
  K3 K 0.70611 0.86535 0.86535 1.00000
  K4 K 0.18903 0.18233 0.65884 1.00000
  K5 K 0.68903 0.18233 0.52349 1.00000
  K6 K 0.70611 0.00000 0.13465 1.00000
  K7 K 0.68903 0.34116 0.81767 1.00000
  K8 K 0.18903 0.34116 0.52349 1.00000
  K9 K 0.20611 0.86535 0.00000 1.00000
  K10 K 0.20611 0.00000 0.86535 1.00000
  K11 K 0.37862 0.53135 0.53135 1.00000
  K12 K 0.18903 0.47651 0.81767 1.00000
  K13 K 0.20611 0.13465 0.13465 1.00000
  K14 K 0.37862 0.00000 0.46865 1.00000
  K15 K 0.87862 0.46865 0.46865 1.00000
  K16 K 0.87862 0.00000 0.53135 1.00000
  K17 K 0.37862 0.46865 0.00000 1.00000
  K18 K 0.68903 0.81767 0.34116 1.00000
  K19 K 0.18903 0.81767 0.47651 1.00000
  K20 K 0.70611 0.13465 0.00000 1.00000
  K21 K 0.68903 0.52349 0.18233 1.00000
  K22 K 0.87862 0.53135 0.00000 1.00000
  K23 K 0.18903 0.65884 0.18233 1.00000
  K24 K 0.68903 0.65884 0.47651 1.00000
  Sr1 Sr 0.88129 0.33047 0.18987 1.00000
  Sr2 Sr 0.38129 0.18987 0.85940 1.00000
  Sr3 Sr 0.88129 0.66953 0.85940 1.00000
  Sr4 Sr 0.38129 0.33047 0.14060 1.00000
  Sr5 Sr 0.38129 0.14060 0.33047 1.00000
  Sr6 Sr 0.38129 0.81013 0.66953 1.00000
  Sr7 Sr 0.88129 0.14060 0.81013 1.00000
  Sr8 Sr 0.38129 0.85940 0.18987 1.00000
  Sr9 Sr 0.88129 0.85940 0.66953 1.00000
  Sr10 Sr 0.38129 0.66953 0.81013 1.00000
  Sr11 Sr 0.88129 0.81013 0.14060 1.00000
  Sr12 Sr 0.88129 0.18987 0.33047 1.00000
  Sn1 Sn 0.49988 0.33190 0.33190 1.00000
  Sn2 Sn 0.49988 0.66810 0.00000 1.00000
  Sn3 Sn 0.99988 0.33190 0.00000 1.00000
  Sn4 Sn 0.99988 0.66810 0.66810 1.00000
  Sn5 Sn 0.99988 0.00000 0.33190 1.00000
  Sn6 Sn 0.49988 0.00000 0.66810 1.00000
  As1 As 0.12007 0.80567 0.80567 1.00000
  As2 As 0.15306 0.00000 0.68175 1.00000
  As3 As 0.60569 0.53745 0.85550 1.00000
  As4 As 0.12007 0.00000 0.19433 1.00000
  As5 As 0.60569 0.14450 0.68195 1.00000
  As6 As 0.60569 0.31805 0.46255 1.00000
  As7 As 0.15306 0.31825 0.31825 1.00000
  As8 As 0.62007 0.19433 0.19433 1.00000
  As9 As 0.65306 0.31825 0.00000 1.00000
  As10 As 0.60569 0.85550 0.53745 1.00000
  As11 As 0.60569 0.68195 0.14450 1.00000
  As12 As 0.10569 0.53745 0.68195 1.00000
  As13 As 0.10569 0.85550 0.31805 1.00000
  As14 As 0.10569 0.46255 0.14450 1.00000
  As15 As 0.62007 0.00000 0.80567 1.00000
  As16 As 0.12007 0.19433 0.00000 1.00000
  As17 As 0.65306 0.00000 0.31825 1.00000
  As18 As 0.62007 0.80567 0.00000 1.00000
  As19 As 0.10569 0.31805 0.85550 1.00000
  As20 As 0.10569 0.68195 0.53745 1.00000
  As21 As 0.15306 0.68175 0.00000 1.00000
  As22 As 0.60569 0.46255 0.31805 1.00000
  As23 As 0.65306 0.68175 0.68175 1.00000
  As24 As 0.10569 0.14450 0.46255 1.00000
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