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K3Rb3Mg4Sn3Se13

Alexandria ALEX

Alex-ID: agm010644945 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
K3Rb3Mg4Sn3Se13
Alex-ID
agm010644945
Elements
5
Sites
26
Space group
R3m (#160)
Crystal system
trigonal
Volume
1,033.01
ų
Cell a
10.1499
Å
Cell b
10.1499
Å
Cell c
10.1499
Å
α angle
94.99
°
β angle
94.99
°
γ angle
94.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb3Mg4Sn3Se13
K
3.00 · 11.5%
Rb
3.00 · 11.5%
Mg
4.00 · 15.4%
Sn
3.00 · 11.5%
Se
13.00 · 50.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.9829
eV/atom
Corrected total energy
-95.5291
eV
Raw total energy
-95.5291
eV

Electronic Structure

Indirect band gap
1.6978
eV
Direct band gap
1.7551
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C3D4E13_0_spg160

Decomposition

K2MgSnSe4 Rb2SnSe3 MgSe

Computed at

2024-08-24 23:44:18.866948

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: agm010644945).

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 agm010644945
data_agm010644945
_cell_length_a     10.14988
_cell_length_b     10.14988
_cell_length_c     10.14988
_cell_angle_alpha  94.98881
_cell_angle_beta   94.98881
_cell_angle_gamma  94.98881
_cell_volume       1033.01496
_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 0.70714 0.13658 0.13658 1.00000
  K2 K 0.13658 0.70714 0.13658 1.00000
  K3 K 0.13658 0.13658 0.70714 1.00000
  Rb1 Rb 0.92897 0.46926 0.46926 1.00000
  Rb2 Rb 0.46926 0.92897 0.46926 1.00000
  Rb3 Rb 0.46926 0.46926 0.92897 1.00000
  Mg1 Mg 0.65968 0.65968 0.65968 1.00000
  Mg2 Mg 0.76577 0.76577 0.06040 1.00000
  Mg3 Mg 0.06040 0.76577 0.76577 1.00000
  Mg4 Mg 0.76577 0.06040 0.76577 1.00000
  Sn1 Sn 0.88348 0.88348 0.42452 1.00000
  Sn2 Sn 0.42452 0.88348 0.88348 1.00000
  Sn3 Sn 0.88348 0.42452 0.88348 1.00000
  Se1 Se 0.69502 0.69502 0.41278 1.00000
  Se2 Se 0.41278 0.69502 0.69502 1.00000
  Se3 Se 0.69502 0.41278 0.69502 1.00000
  Se4 Se 0.81912 0.81912 0.81912 1.00000
  Se5 Se 0.81298 0.10588 0.52442 1.00000
  Se6 Se 0.52442 0.81298 0.10588 1.00000
  Se7 Se 0.10588 0.52442 0.81298 1.00000
  Se8 Se 0.52442 0.10588 0.81298 1.00000
  Se9 Se 0.81298 0.52442 0.10588 1.00000
  Se10 Se 0.10588 0.81298 0.52442 1.00000
  Se11 Se 0.93831 0.93831 0.19420 1.00000
  Se12 Se 0.19420 0.93831 0.93831 1.00000
  Se13 Se 0.93831 0.19420 0.93831 1.00000
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