Navigation

HEAS Data Platform · Materials Science Database

K9Sc(SnSe3)4

Alexandria ALEX

Alex-ID: agm021346196 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
K9Sc(SnSe3)4
Alex-ID
agm021346196
Elements
4
Sites
26
Space group
C2 (#5)
Crystal system
monoclinic
Volume
874.99
ų
Cell a
10.2994
Å
Cell b
10.2994
Å
Cell c
8.7022
Å
α angle
78.10
°
β angle
78.10
°
γ angle
79.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K9Sc(SnSe3)4
K
9.00 · 34.6%
Sc
1.00 · 3.8%
Sn
4.00 · 15.4%
Se
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-1.0245
eV/atom
Corrected total energy
-100.7870
eV
Raw total energy
-100.7870
eV

Electronic Structure

Indirect band gap
1.3240
eV
Direct band gap
1.3853
eV
DOS at Fermi level
-0.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C9D12_0_spg5

Decomposition

KScSe2 K3SnSe3 K4(SnSe2)3 K6Sn2Se7

Computed at

2024-11-10 05:49:34.468051

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: agm021346196).

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 agm021346196
data_agm021346196
_cell_length_a     10.29940
_cell_length_b     10.29940
_cell_length_c     8.70219
_cell_angle_alpha  78.09840
_cell_angle_beta   78.09840
_cell_angle_gamma  79.76295
_cell_volume       874.99124
_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 0.66253 0.85006 0.75689 1.00000
  K2 K 0.14994 0.33747 0.24311 1.00000
  K3 K 0.33341 0.15691 0.74725 1.00000
  K4 K 0.84309 0.66659 0.25275 1.00000
  K5 K 0.01735 0.49434 0.74925 1.00000
  K6 K 0.50566 0.98265 0.25075 1.00000
  K7 K 0.07184 0.92816 0.50000 1.00000
  K8 K 0.93561 0.06439 0.00000 1.00000
  K9 K 0.43854 0.56146 0.50000 1.00000
  Sc1 Sc 0.57110 0.42890 0.00000 1.00000
  Sn1 Sn 0.27898 0.76904 0.14172 1.00000
  Sn2 Sn 0.76868 0.29115 0.64391 1.00000
  Sn3 Sn 0.23096 0.72102 0.85828 1.00000
  Sn4 Sn 0.70885 0.23132 0.35609 1.00000
  Se1 Se 0.14108 0.63117 0.37521 1.00000
  Se2 Se 0.61943 0.17934 0.89425 1.00000
  Se3 Se 0.36883 0.85892 0.62479 1.00000
  Se4 Se 0.82066 0.38057 0.10575 1.00000
  Se5 Se 0.53711 0.67472 0.11102 1.00000
  Se6 Se 0.02016 0.21961 0.62298 1.00000
  Se7 Se 0.22852 0.02353 0.12878 1.00000
  Se8 Se 0.69942 0.53387 0.69483 1.00000
  Se9 Se 0.97647 0.77148 0.87122 1.00000
  Se10 Se 0.46613 0.30058 0.30517 1.00000
  Se11 Se 0.32528 0.46289 0.88898 1.00000
  Se12 Se 0.78039 0.97984 0.37702 1.00000
Get direct link