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K3SnAsCO7

Alexandria ALEX

Alex-ID: agm010977246 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
K3SnAsCO7
Alex-ID
agm010977246
Elements
5
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
477.09
ų
Cell a
6.0878
Å
Cell b
7.7107
Å
Cell c
10.2391
Å
α angle
90.00
°
β angle
96.97
°
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
0.0449
eV/atom
Formation energy
-2.0045
eV/atom
Corrected total energy
-163.8986
eV
Raw total energy
-154.0665
eV

Electronic Structure

Indirect band gap
3.4981
eV
Direct band gap
3.6449
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E7_41_spg4

Decomposition

KAsO2 SnO2 K2CO3

Computed at

2025-02-23 23:51:01

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: agm010977246).

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 agm010977246
data_agm010977246
_cell_length_a     6.08782
_cell_length_b     7.71075
_cell_length_c     10.23908
_cell_angle_alpha  90.00000
_cell_angle_beta   96.97097
_cell_angle_gamma  90.00000
_cell_volume       477.08633
_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 0.47350 0.46023 0.47168 1.00000
  K2 K 0.02786 0.11212 0.33986 1.00000
  K3 K 0.02795 0.49629 0.03506 1.00000
  K4 K 0.97205 0.99629 0.96494 1.00000
  K5 K 0.97214 0.61212 0.66014 1.00000
  K6 K 0.52650 0.96023 0.52832 1.00000
  Sn1 Sn 0.55314 0.74926 0.16784 1.00000
  Sn2 Sn 0.44686 0.24926 0.83216 1.00000
  As1 As 0.52179 0.26542 0.16325 1.00000
  As2 As 0.47821 0.76542 0.83675 1.00000
  C1 C 0.94481 0.72351 0.35720 1.00000
  C2 C 0.05519 0.22351 0.64280 1.00000
  O1 O 0.13768 0.72957 0.42137 1.00000
  O2 O 0.76520 0.71129 0.41399 1.00000
  O3 O 0.46555 0.16051 0.30161 1.00000
  O4 O 0.46456 0.48537 0.19124 1.00000
  O5 O 0.91795 0.73596 0.22567 1.00000
  O6 O 0.78411 0.23477 0.12472 1.00000
  O7 O 0.33055 0.20895 0.02767 1.00000
  O8 O 0.66945 0.70895 0.97233 1.00000
  O9 O 0.21589 0.73477 0.87528 1.00000
  O10 O 0.08205 0.23596 0.77433 1.00000
  O11 O 0.53544 0.98537 0.80876 1.00000
  O12 O 0.53445 0.66051 0.69839 1.00000
  O13 O 0.23480 0.21129 0.58601 1.00000
  O14 O 0.86232 0.22957 0.57863 1.00000
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