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Sn12Ge3As5

Alexandria ALEX

Alex-ID: agm001817561 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Sn12Ge3As5
Alex-ID
agm001817561
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,435.72
ų
Cell a
14.6808
Å
Cell b
14.6808
Å
Cell c
14.6808
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn12Ge3As5
Ge
12.00 · 15.0%
As
20.00 · 25.0%
Sn
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2185
eV/atom
Formation energy
0.1616
eV/atom
Corrected total energy
-327.6070
eV
Raw total energy
-327.6070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.4876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Sn Ge Sn4As3

Computed at

2021-07-23 18:59:45.397406

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: agm001817561).

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 agm001817561
data_agm001817561
_cell_length_a     14.68080
_cell_length_b     14.68080
_cell_length_c     14.68080
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2435.71751
_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
  Ge1 Ge 0.75000 0.37500 0.12500 1.00000
  Ge2 Ge 0.87500 0.75000 0.12500 1.00000
  Ge3 Ge 0.37500 0.75000 0.62500 1.00000
  Ge4 Ge 0.25000 0.12500 0.37500 1.00000
  Ge5 Ge 0.87500 0.12500 0.25000 1.00000
  Ge6 Ge 0.37500 0.62500 0.25000 1.00000
  Ge7 Ge 0.62500 0.37500 0.75000 1.00000
  Ge8 Ge 0.12500 0.87500 0.75000 1.00000
  Ge9 Ge 0.75000 0.87500 0.62500 1.00000
  Ge10 Ge 0.62500 0.25000 0.37500 1.00000
  Ge11 Ge 0.12500 0.25000 0.87500 1.00000
  Ge12 Ge 0.25000 0.62500 0.87500 1.00000
  As1 As 0.12500 0.37500 0.25000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  As4 As 0.37500 0.25000 0.12500 1.00000
  As5 As 0.50000 0.00000 0.50000 1.00000
  As6 As 0.50000 0.50000 0.00000 1.00000
  As7 As 0.12500 0.75000 0.37500 1.00000
  As8 As 0.75000 0.12500 0.87500 1.00000
  As9 As 0.75000 0.62500 0.37500 1.00000
  As10 As 0.37500 0.12500 0.75000 1.00000
  As11 As 0.62500 0.87500 0.25000 1.00000
  As12 As 0.50000 0.50000 0.50000 1.00000
  As13 As 0.50000 0.00000 0.00000 1.00000
  As14 As 0.00000 0.00000 0.50000 1.00000
  As15 As 0.25000 0.37500 0.62500 1.00000
  As16 As 0.25000 0.87500 0.12500 1.00000
  As17 As 0.00000 0.50000 0.50000 1.00000
  As18 As 0.87500 0.25000 0.62500 1.00000
  As19 As 0.62500 0.75000 0.87500 1.00000
  As20 As 0.87500 0.62500 0.75000 1.00000
  Sn1 Sn 0.72476 0.14575 0.05832 1.00000
  Sn2 Sn 0.33356 0.55832 0.41257 1.00000
  Sn3 Sn 0.94168 0.35425 0.27524 1.00000
  Sn4 Sn 0.55832 0.22476 0.14575 1.00000
  Sn5 Sn 0.57902 0.72476 0.66644 1.00000
  Sn6 Sn 0.94168 0.58743 0.16644 1.00000
  Sn7 Sn 0.33356 0.77524 0.42098 1.00000
  Sn8 Sn 0.08743 0.92098 0.14575 1.00000
  Sn9 Sn 0.58743 0.94168 0.66644 1.00000
  Sn10 Sn 0.72476 0.57902 0.16644 1.00000
  Sn11 Sn 0.77524 0.44168 0.35425 1.00000
  Sn12 Sn 0.83356 0.91257 0.05832 1.00000
  Sn13 Sn 0.14575 0.72476 0.55832 1.00000
  Sn14 Sn 0.35425 0.41257 0.07902 1.00000
  Sn15 Sn 0.07902 0.91257 0.35425 1.00000
  Sn16 Sn 0.42098 0.14575 0.58743 1.00000
  Sn17 Sn 0.07902 0.16644 0.22476 1.00000
  Sn18 Sn 0.44168 0.66644 0.08743 1.00000
  Sn19 Sn 0.83356 0.92098 0.27524 1.00000
  Sn20 Sn 0.14575 0.42098 0.08743 1.00000
  Sn21 Sn 0.35425 0.94168 0.77524 1.00000
  Sn22 Sn 0.58743 0.64575 0.42098 1.00000
  Sn23 Sn 0.91257 0.83356 0.55832 1.00000
  Sn24 Sn 0.77524 0.33356 0.92098 1.00000
  Sn25 Sn 0.41257 0.35425 0.57902 1.00000
  Sn26 Sn 0.08743 0.16644 0.44168 1.00000
  Sn27 Sn 0.22476 0.66644 0.07902 1.00000
  Sn28 Sn 0.16644 0.07902 0.72476 1.00000
  Sn29 Sn 0.64575 0.05832 0.22476 1.00000
  Sn30 Sn 0.85425 0.57902 0.91257 1.00000
  Sn31 Sn 0.55832 0.33356 0.91257 1.00000
  Sn32 Sn 0.57902 0.85425 0.41257 1.00000
  Sn33 Sn 0.92098 0.83356 0.77524 1.00000
  Sn34 Sn 0.92098 0.08743 0.64575 1.00000
  Sn35 Sn 0.85425 0.27524 0.44168 1.00000
  Sn36 Sn 0.16644 0.08743 0.94168 1.00000
  Sn37 Sn 0.64575 0.58743 0.92098 1.00000
  Sn38 Sn 0.41257 0.05832 0.33356 1.00000
  Sn39 Sn 0.27524 0.42098 0.83356 1.00000
  Sn40 Sn 0.22476 0.55832 0.64575 1.00000
  Sn41 Sn 0.91257 0.07902 0.85425 1.00000
  Sn42 Sn 0.66644 0.22476 0.57902 1.00000
  Sn43 Sn 0.44168 0.77524 0.85425 1.00000
  Sn44 Sn 0.05832 0.41257 0.83356 1.00000
  Sn45 Sn 0.42098 0.27524 0.33356 1.00000
  Sn46 Sn 0.05832 0.64575 0.72476 1.00000
  Sn47 Sn 0.66644 0.44168 0.58743 1.00000
  Sn48 Sn 0.27524 0.85425 0.94168 1.00000
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