Ba13Si6(Sn4As11)2
Alexandria ALEXAlex-ID: agm003283136 · Space group: I-42m (#121)
Basic Information
Formula
Ba13Si6(Sn4As11)2
Alex-ID
agm003283136
Elements
4
Sites
49
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
1,488.01
ų
Cell a
12.4654
Å
Cell b
12.4654
Å
Cell c
12.4654
Å
α angle
107.99
°
β angle
107.99
°
γ angle
112.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba13Si6(Sn4As11)2
Ba
13.00 · 26.5%
Si
6.00 · 12.2%
Sn
8.00 · 16.3%
As
22.00 · 44.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.6864
eV/atom
Corrected total energy
-225.4791
eV
Raw total energy
-225.4791
eV
Electronic Structure
Indirect band gap
0.8481
eV
Direct band gap
0.8506
eV
DOS at Fermi level
-0.5253
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A6B8C13D22_0_spg121
Decomposition
Ba13Si6(Sn4As11)2
Computed at
2022-02-05 23:10:21.105148
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: agm003283136).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003283136
data_agm003283136
_cell_length_a 12.46545
_cell_length_b 12.46545
_cell_length_c 12.46545
_cell_angle_alpha 107.99465
_cell_angle_beta 107.99465
_cell_angle_gamma 112.46652
_cell_volume 1488.00876
_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 0.45874 0.95242 0.24239 1.00000
Ba2 Ba 0.71003 0.21635 0.75761 1.00000
Ba3 Ba 0.28997 0.04758 0.50632 1.00000
Ba4 Ba 0.54126 0.78365 0.49368 1.00000
Ba5 Ba 0.04758 0.28997 0.50632 1.00000
Ba6 Ba 0.78365 0.54126 0.49368 1.00000
Ba7 Ba 0.21635 0.71003 0.75761 1.00000
Ba8 Ba 0.95242 0.45874 0.24239 1.00000
Ba9 Ba 0.16138 0.49636 0.00000 1.00000
Ba10 Ba 0.49636 0.16138 0.00000 1.00000
Ba11 Ba 0.50364 0.50364 0.66502 1.00000
Ba12 Ba 0.83862 0.83862 0.33498 1.00000
Ba13 Ba 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.68356 0.51518 0.00000 1.00000
Si2 Si 0.51518 0.68356 0.00000 1.00000
Si3 Si 0.48482 0.48482 0.16839 1.00000
Si4 Si 0.31644 0.31644 0.83161 1.00000
Si5 Si 0.25000 0.75000 0.50000 1.00000
Si6 Si 0.75000 0.25000 0.50000 1.00000
Sn1 Sn 0.05898 0.78262 0.17735 1.00000
Sn2 Sn 0.60527 0.88163 0.82265 1.00000
Sn3 Sn 0.39473 0.21738 0.27636 1.00000
Sn4 Sn 0.94102 0.11837 0.72364 1.00000
Sn5 Sn 0.21738 0.39473 0.27636 1.00000
Sn6 Sn 0.11837 0.94102 0.72364 1.00000
Sn7 Sn 0.88163 0.60527 0.82265 1.00000
Sn8 Sn 0.78262 0.05898 0.17735 1.00000
As1 As 0.25177 0.74213 0.30570 1.00000
As2 As 0.43643 0.94607 0.69430 1.00000
As3 As 0.56357 0.25787 0.50965 1.00000
As4 As 0.74823 0.05393 0.49035 1.00000
As5 As 0.25787 0.56357 0.50965 1.00000
As6 As 0.05393 0.74823 0.49035 1.00000
As7 As 0.94607 0.43643 0.69430 1.00000
As8 As 0.74213 0.25177 0.30570 1.00000
As9 As 0.31338 0.50000 0.81338 1.00000
As10 As 0.68662 0.50000 0.18662 1.00000
As11 As 0.50000 0.31338 0.81338 1.00000
As12 As 0.50000 0.68662 0.18662 1.00000
As13 As 0.87572 0.51741 0.00000 1.00000
As14 As 0.51741 0.87572 0.00000 1.00000
As15 As 0.48259 0.48259 0.35830 1.00000
As16 As 0.12428 0.12428 0.64170 1.00000
As17 As 0.14205 0.80450 0.00000 1.00000
As18 As 0.80450 0.14205 0.00000 1.00000
As19 As 0.19550 0.19550 0.33755 1.00000
As20 As 0.85795 0.85795 0.66245 1.00000
As21 As 0.28414 0.28414 0.00000 1.00000
As22 As 0.71586 0.71586 0.00000 1.00000
