Navigation

HEAS Data Platform · Materials Science Database

Ag6Sn8Mo

Alexandria ALEX

Alex-ID: agm073000319 · Space group: R-3 (#148)

Basic Information

Formula
Ag6Sn8Mo
Alex-ID
agm073000319
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
343.95
ų
Cell a
7.0074
Å
Cell b
7.0074
Å
Cell c
7.0074
Å
α angle
89.06
°
β angle
89.06
°
γ angle
89.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag6Sn8Mo
Ag
6.00 · 40.0%
Sn
8.00 · 53.3%
Mo
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
0.0824
eV/atom
Corrected total energy
-58.7257
eV
Raw total energy
-58.7257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.9623
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB6C8_124_spg148

Decomposition

Ag3Sn Sn Mo

Computed at

2024-10-06 19:08:09.380251

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: agm073000319).

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 agm073000319
data_agm073000319
_cell_length_a     7.00736
_cell_length_b     7.00736
_cell_length_c     7.00736
_cell_angle_alpha  89.06487
_cell_angle_beta   89.06487
_cell_angle_gamma  89.06487
_cell_volume       343.94656
_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
  Ag1 Ag 0.79775 0.51760 0.45597 1.00000
  Ag2 Ag 0.51760 0.45597 0.79775 1.00000
  Ag3 Ag 0.45597 0.79775 0.51760 1.00000
  Ag4 Ag 0.20225 0.48240 0.54403 1.00000
  Ag5 Ag 0.48240 0.54403 0.20225 1.00000
  Ag6 Ag 0.54403 0.20225 0.48240 1.00000
  Sn1 Sn 0.77328 0.77328 0.77328 1.00000
  Sn2 Sn 0.22672 0.22672 0.22672 1.00000
  Sn3 Sn 0.17095 0.64008 0.94275 1.00000
  Sn4 Sn 0.64008 0.94275 0.17095 1.00000
  Sn5 Sn 0.94275 0.17095 0.64008 1.00000
  Sn6 Sn 0.82905 0.35992 0.05725 1.00000
  Sn7 Sn 0.35992 0.05725 0.82905 1.00000
  Sn8 Sn 0.05725 0.82905 0.35992 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
Get direct link