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Ba3Ag3Sn8

Alexandria ALEX

Alex-ID: agm005686704 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Ag3Sn8
Alex-ID
agm005686704
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.16
ų
Cell a
5.1561
Å
Cell b
9.5719
Å
Cell c
9.3872
Å
α angle
69.36
°
β angle
74.06
°
γ angle
74.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ag3Sn8
Ba
3.00 · 21.4%
Ag
3.00 · 21.4%
Sn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.3684
eV/atom
Corrected total energy
-51.5019
eV
Raw total energy
-51.5019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

BaAgSn2 BaAgSn3

Computed at

2023-06-29 09:40:09.162240

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: agm005686704).

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 agm005686704
data_agm005686704
_cell_length_a     5.15610
_cell_length_b     9.57191
_cell_length_c     9.38723
_cell_angle_alpha  69.36244
_cell_angle_beta   74.05981
_cell_angle_gamma  74.37530
_cell_volume       409.15770
_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 0.30372 0.69000 0.70255 1.00000
  Ba2 Ba 0.69628 0.31000 0.29745 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.66337 0.69130 0.98195 1.00000
  Ag3 Ag 0.33663 0.30870 0.01805 1.00000
  Sn1 Sn 0.15010 0.12821 0.57159 1.00000
  Sn2 Sn 0.84990 0.87179 0.42841 1.00000
  Sn3 Sn 0.85914 0.41867 0.86305 1.00000
  Sn4 Sn 0.14086 0.58133 0.13695 1.00000
  Sn5 Sn 0.50267 0.69087 0.30380 1.00000
  Sn6 Sn 0.49733 0.30913 0.69620 1.00000
  Sn7 Sn 0.34928 0.02942 0.27202 1.00000
  Sn8 Sn 0.65072 0.97058 0.72798 1.00000
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