Ge5(SbS4)3

Alexandria ALEX

Alex-ID: agm001817608 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula

Ge5(SbS4)3

Alex-ID

agm001817608

Elements

Sites

Space group

Ia-3d (#230)

Crystal system

cubic

Volume

1,849.51

Å³

Cell a

13.3935

Cell b

13.3935

Cell c

13.3935

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ge5(SbS4)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.1732

eV/atom

Formation energy

-0.5206

eV/atom

Corrected total energy

-381.5790

Raw total energy

-349.7329

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

19.4660

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

GeS2 Sb2S3 Sb

Computed at

2021-07-25 08:45:40.585988

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: agm001817608).

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 agm001817608
data_agm001817608
_cell_length_a     13.39345
_cell_length_b     13.39345
_cell_length_c     13.39345
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1849.50510
_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
  Sb1 Sb 0.75000 0.37500 0.12500 1.00000
  Sb2 Sb 0.87500 0.75000 0.12500 1.00000
  Sb3 Sb 0.37500 0.75000 0.62500 1.00000
  Sb4 Sb 0.25000 0.12500 0.37500 1.00000
  Sb5 Sb 0.87500 0.12500 0.25000 1.00000
  Sb6 Sb 0.37500 0.62500 0.25000 1.00000
  Sb7 Sb 0.62500 0.37500 0.75000 1.00000
  Sb8 Sb 0.12500 0.87500 0.75000 1.00000
  Sb9 Sb 0.75000 0.87500 0.62500 1.00000
  Sb10 Sb 0.62500 0.25000 0.37500 1.00000
  Sb11 Sb 0.12500 0.25000 0.87500 1.00000
  Sb12 Sb 0.25000 0.62500 0.87500 1.00000
  Ge1 Ge 0.12500 0.37500 0.25000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.00000 1.00000
  Ge4 Ge 0.37500 0.25000 0.12500 1.00000
  Ge5 Ge 0.50000 0.00000 0.50000 1.00000
  Ge6 Ge 0.50000 0.50000 0.00000 1.00000
  Ge7 Ge 0.12500 0.75000 0.37500 1.00000
  Ge8 Ge 0.75000 0.12500 0.87500 1.00000
  Ge9 Ge 0.75000 0.62500 0.37500 1.00000
  Ge10 Ge 0.37500 0.12500 0.75000 1.00000
  Ge11 Ge 0.62500 0.87500 0.25000 1.00000
  Ge12 Ge 0.50000 0.50000 0.50000 1.00000
  Ge13 Ge 0.50000 0.00000 0.00000 1.00000
  Ge14 Ge 0.00000 0.00000 0.50000 1.00000
  Ge15 Ge 0.25000 0.37500 0.62500 1.00000
  Ge16 Ge 0.25000 0.87500 0.12500 1.00000
  Ge17 Ge 0.00000 0.50000 0.50000 1.00000
  Ge18 Ge 0.87500 0.25000 0.62500 1.00000
  Ge19 Ge 0.62500 0.75000 0.87500 1.00000
  Ge20 Ge 0.87500 0.62500 0.75000 1.00000
  S1 S 0.71745 0.12540 0.03155 1.00000
  S2 S 0.31410 0.53155 0.40615 1.00000
  S3 S 0.96845 0.37460 0.28255 1.00000
  S4 S 0.53155 0.21745 0.12540 1.00000
  S5 S 0.59205 0.71745 0.68590 1.00000
  S6 S 0.96845 0.59385 0.18590 1.00000
  S7 S 0.31410 0.78255 0.40795 1.00000
  S8 S 0.09385 0.90795 0.12540 1.00000
  S9 S 0.59385 0.96845 0.68590 1.00000
  S10 S 0.71745 0.59205 0.18590 1.00000
  S11 S 0.78255 0.46845 0.37460 1.00000
  S12 S 0.81410 0.90615 0.03155 1.00000
  S13 S 0.12540 0.71745 0.53155 1.00000
  S14 S 0.37460 0.40615 0.09205 1.00000
  S15 S 0.09205 0.90615 0.37460 1.00000
  S16 S 0.40795 0.12540 0.59385 1.00000
  S17 S 0.09205 0.18590 0.21745 1.00000
  S18 S 0.46845 0.68590 0.09385 1.00000
  S19 S 0.81410 0.90795 0.28255 1.00000
  S20 S 0.12540 0.40795 0.09385 1.00000
  S21 S 0.37460 0.96845 0.78255 1.00000
  S22 S 0.59385 0.62540 0.40795 1.00000
  S23 S 0.90615 0.81410 0.53155 1.00000
  S24 S 0.78255 0.31410 0.90795 1.00000
  S25 S 0.40615 0.37460 0.59205 1.00000
  S26 S 0.09385 0.18590 0.46845 1.00000
  S27 S 0.21745 0.68590 0.09205 1.00000
  S28 S 0.18590 0.09205 0.71745 1.00000
  S29 S 0.62540 0.03155 0.21745 1.00000
  S30 S 0.87460 0.59205 0.90615 1.00000
  S31 S 0.53155 0.31410 0.90615 1.00000
  S32 S 0.59205 0.87460 0.40615 1.00000
  S33 S 0.90795 0.81410 0.78255 1.00000
  S34 S 0.90795 0.09385 0.62540 1.00000
  S35 S 0.87460 0.28255 0.46845 1.00000
  S36 S 0.18590 0.09385 0.96845 1.00000
  S37 S 0.62540 0.59385 0.90795 1.00000
  S38 S 0.40615 0.03155 0.31410 1.00000
  S39 S 0.28255 0.40795 0.81410 1.00000
  S40 S 0.21745 0.53155 0.62540 1.00000
  S41 S 0.90615 0.09205 0.87460 1.00000
  S42 S 0.68590 0.21745 0.59205 1.00000
  S43 S 0.46845 0.78255 0.87460 1.00000
  S44 S 0.03155 0.40615 0.81410 1.00000
  S45 S 0.40795 0.28255 0.31410 1.00000
  S46 S 0.03155 0.62540 0.71745 1.00000
  S47 S 0.68590 0.46845 0.59385 1.00000
  S48 S 0.28255 0.87460 0.96845 1.00000

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