Ba6Sn6Se13

Alexandria ALEX

Alex-ID: agm005274110 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula

Ba6Sn6Se13

Alex-ID

agm005274110

Elements

Sites

100

Space group

P2_12_12_1 (#19)

Crystal system

orthorhombic

Volume

3,276.73

Å³

Cell a

9.3910

Cell b

12.7019

Cell c

27.4699

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6Sn6Se13

24.00 · 24.0%

52.00 · 52.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.2259

eV/atom

Corrected total energy

-446.3115

Raw total energy

-446.3115

Electronic Structure

Indirect band gap

1.0763

Direct band gap

1.1267

DOS at Fermi level

-0.0363

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A6B6C13_0_spg19

Decomposition

Ba6Sn6Se13

Computed at

2023-05-04 19:44:41.013923

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: agm005274110).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005274110
data_agm005274110
_cell_length_a     9.39104
_cell_length_b     12.70194
_cell_length_c     27.46993
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3276.73486
_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
  Ba1 Ba 0.50636 0.39614 0.29400 1.00000
  Ba2 Ba 0.99364 0.60386 0.79400 1.00000
  Ba3 Ba 0.00636 0.10386 0.70600 1.00000
  Ba4 Ba 0.49364 0.89614 0.20600 1.00000
  Ba5 Ba 0.00223 0.40844 0.29409 1.00000
  Ba6 Ba 0.49777 0.59156 0.79409 1.00000
  Ba7 Ba 0.50223 0.09156 0.70591 1.00000
  Ba8 Ba 0.99777 0.90844 0.20591 1.00000
  Ba9 Ba 0.48954 0.91856 0.37339 1.00000
  Ba10 Ba 0.01046 0.08144 0.87339 1.00000
  Ba11 Ba 0.98954 0.58144 0.62661 1.00000
  Ba12 Ba 0.51046 0.41856 0.12661 1.00000
  Ba13 Ba 0.99842 0.90301 0.37205 1.00000
  Ba14 Ba 0.50158 0.09699 0.87205 1.00000
  Ba15 Ba 0.49842 0.59699 0.62795 1.00000
  Ba16 Ba 0.00158 0.40301 0.12795 1.00000
  Ba17 Ba 0.00159 0.43507 0.46497 1.00000
  Ba18 Ba 0.49841 0.56493 0.96497 1.00000
  Ba19 Ba 0.50159 0.06493 0.53503 1.00000
  Ba20 Ba 0.99841 0.93507 0.03503 1.00000
  Ba21 Ba 0.50232 0.43083 0.46332 1.00000
  Ba22 Ba 0.99768 0.56917 0.96332 1.00000
  Ba23 Ba 0.00232 0.06917 0.53668 1.00000
  Ba24 Ba 0.49768 0.93083 0.03668 1.00000
  Sn1 Sn 0.24404 0.15705 0.27890 1.00000
  Sn2 Sn 0.25596 0.84295 0.77890 1.00000
  Sn3 Sn 0.74404 0.34295 0.72110 1.00000
  Sn4 Sn 0.75596 0.65705 0.22110 1.00000
  Sn5 Sn 0.25308 0.65164 0.36689 1.00000
  Sn6 Sn 0.24692 0.34836 0.86689 1.00000
  Sn7 Sn 0.75308 0.84836 0.63311 1.00000
  Sn8 Sn 0.74692 0.15164 0.13311 1.00000
  Sn9 Sn 0.77026 0.15890 0.28345 1.00000
  Sn10 Sn 0.72974 0.84110 0.78345 1.00000
  Sn11 Sn 0.27026 0.34110 0.71655 1.00000
  Sn12 Sn 0.22974 0.65890 0.21655 1.00000
  Sn13 Sn 0.72384 0.66816 0.36501 1.00000
  Sn14 Sn 0.77616 0.33184 0.86501 1.00000
  Sn15 Sn 0.22384 0.83184 0.63499 1.00000
  Sn16 Sn 0.27616 0.16816 0.13499 1.00000
  Sn17 Sn 0.23616 0.77030 0.49736 1.00000
  Sn18 Sn 0.26384 0.22970 0.99736 1.00000
  Sn19 Sn 0.73616 0.72970 0.50264 1.00000
  Sn20 Sn 0.76384 0.27030 0.00264 1.00000
  Sn21 Sn 0.74361 0.15857 0.41831 1.00000
  Sn22 Sn 0.75639 0.84143 0.91831 1.00000
  Sn23 Sn 0.24361 0.34143 0.58169 1.00000
  Sn24 Sn 0.25639 0.65857 0.08169 1.00000
  Se1 Se 0.00767 0.17514 0.21696 1.00000
  Se2 Se 0.49233 0.82486 0.71696 1.00000
  Se3 Se 0.50767 0.32486 0.78304 1.00000
  Se4 Se 0.99233 0.67514 0.28304 1.00000
  Se5 Se 0.25322 0.45061 0.21130 1.00000
  Se6 Se 0.24678 0.54939 0.71130 1.00000
  Se7 Se 0.75322 0.04939 0.78870 1.00000
  Se8 Se 0.74678 0.95061 0.28870 1.00000
  Se9 Se 0.75414 0.44805 0.21139 1.00000
  Se10 Se 0.74586 0.55195 0.71139 1.00000
  Se11 Se 0.25414 0.05195 0.78861 1.00000
  Se12 Se 0.24586 0.94805 0.28861 1.00000
  Se13 Se 0.48859 0.68752 0.43334 1.00000
  Se14 Se 0.01141 0.31248 0.93334 1.00000
  Se15 Se 0.98859 0.81248 0.56666 1.00000
  Se16 Se 0.51141 0.18752 0.06666 1.00000
  Se17 Se 0.25246 0.44354 0.37612 1.00000
  Se18 Se 0.24754 0.55646 0.87612 1.00000
  Se19 Se 0.75246 0.05646 0.62388 1.00000
  Se20 Se 0.74754 0.94354 0.12388 1.00000
  Se21 Se 0.75161 0.46133 0.37652 1.00000
  Se22 Se 0.74839 0.53867 0.87652 1.00000
  Se23 Se 0.25161 0.03867 0.62348 1.00000
  Se24 Se 0.24839 0.96133 0.12348 1.00000
  Se25 Se 0.50991 0.18652 0.37259 1.00000
  Se26 Se 0.99009 0.81348 0.87259 1.00000
  Se27 Se 0.00991 0.31348 0.62741 1.00000
  Se28 Se 0.49009 0.68652 0.12741 1.00000
  Se29 Se 0.53321 0.66992 0.28705 1.00000
  Se30 Se 0.96679 0.33008 0.78705 1.00000
  Se31 Se 0.03321 0.83008 0.71295 1.00000
  Se32 Se 0.46679 0.16992 0.21295 1.00000
  Se33 Se 0.74995 0.96761 0.45251 1.00000
  Se34 Se 0.75005 0.03239 0.95251 1.00000
  Se35 Se 0.24995 0.53239 0.54749 1.00000
  Se36 Se 0.25005 0.46761 0.04749 1.00000
  Se37 Se 0.03815 0.68499 0.43430 1.00000
  Se38 Se 0.46185 0.31501 0.93430 1.00000
  Se39 Se 0.53815 0.81501 0.56570 1.00000
  Se40 Se 0.96185 0.18499 0.06570 1.00000
  Se41 Se 0.96795 0.17929 0.36385 1.00000
  Se42 Se 0.53205 0.82071 0.86385 1.00000
  Se43 Se 0.46795 0.32071 0.63615 1.00000
  Se44 Se 0.03205 0.67929 0.13615 1.00000
  Se45 Se 0.24367 0.96331 0.45688 1.00000
  Se46 Se 0.25633 0.03669 0.95688 1.00000
  Se47 Se 0.74367 0.53669 0.54312 1.00000
  Se48 Se 0.75633 0.46331 0.04312 1.00000
  Se49 Se 0.75515 0.25725 0.49926 1.00000
  Se50 Se 0.74485 0.74275 0.99926 1.00000
  Se51 Se 0.25515 0.24275 0.50074 1.00000
  Se52 Se 0.24485 0.75725 0.00074 1.00000

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