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K3SnAsCO7

Alexandria ALEX

Alex-ID: agm010974017 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
K3SnAsCO7
Alex-ID
agm010974017
Elements
5
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
480.96
ų
Cell a
6.1868
Å
Cell b
7.7784
Å
Cell c
10.0569
Å
α angle
90.00
°
β angle
96.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3SnAsCO7
K
6.00 · 23.1%
Sn
2.00 · 7.7%
As
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-2.0026
eV/atom
Corrected total energy
-163.8479
eV
Raw total energy
-154.0158
eV

Electronic Structure

Indirect band gap
3.4679
eV
Direct band gap
3.6600
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E7_46_spg4

Decomposition

KAsO2 SnO2 K2CO3

Computed at

2025-01-14 11:06:39

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: agm010974017).

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 agm010974017
data_agm010974017
_cell_length_a     6.18677
_cell_length_b     7.77836
_cell_length_c     10.05691
_cell_angle_alpha  90.00000
_cell_angle_beta   96.39039
_cell_angle_gamma  90.00000
_cell_volume       480.96067
_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 0.50736 0.47614 0.03510 1.00000
  K2 K 0.01555 0.17341 0.14241 1.00000
  K3 K 0.01495 0.48227 0.47252 1.00000
  K4 K 0.98505 0.98227 0.52748 1.00000
  K5 K 0.98445 0.67341 0.85759 1.00000
  K6 K 0.49264 0.97614 0.96490 1.00000
  Sn1 Sn 0.39994 0.78490 0.33516 1.00000
  Sn2 Sn 0.60006 0.28490 0.66484 1.00000
  As1 As 0.48474 0.22464 0.32351 1.00000
  As2 As 0.51526 0.72464 0.67649 1.00000
  C1 C 0.00849 0.76128 0.16163 1.00000
  C2 C 0.99151 0.26128 0.83837 1.00000
  O1 O 0.82200 0.73099 0.09935 1.00000
  O2 O 0.17483 0.81000 0.10089 1.00000
  O3 O 0.60440 0.17797 0.18311 1.00000
  O4 O 0.31943 0.40074 0.30048 1.00000
  O5 O 0.04476 0.74619 0.29458 1.00000
  O6 O 0.31183 0.05566 0.36064 1.00000
  O7 O 0.69023 0.24413 0.45690 1.00000
  O8 O 0.30977 0.74413 0.54310 1.00000
  O9 O 0.68817 0.55566 0.63936 1.00000
  O10 O 0.95524 0.24619 0.70542 1.00000
  O11 O 0.68057 0.90074 0.69952 1.00000
  O12 O 0.39560 0.67797 0.81689 1.00000
  O13 O 0.82517 0.31000 0.89911 1.00000
  O14 O 0.17800 0.23099 0.90065 1.00000
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