Ge3S20

Alexandria ALEX

Alex-ID: agm008499151 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ge3S20

Alex-ID

agm008499151

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

748.53

Å³

Cell a

6.2025

Cell b

7.9973

Cell c

19.6852

α angle

77.08

β angle

95.97

γ angle

128.07

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ge3S20

3.00 · 13.0%

20.00 · 87.0%

Energy & Stability

Energy above hull

0.1340

eV/atom

Formation energy

-0.5242

eV/atom

Corrected total energy

-108.4580

Raw total energy

-95.1888

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0002

DOS at Fermi level

7.8841

Total magnetisation

0.8694

μB

Additional Information

Prototype ID

A3B20_9_spg1

Decomposition

GeS11 GeS2

Computed at

2024-05-03 18:36:05.174345

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: agm008499151).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008499151
data_agm008499151
_cell_length_a     6.20249
_cell_length_b     7.99727
_cell_length_c     19.68518
_cell_angle_alpha  77.08119
_cell_angle_beta   95.96919
_cell_angle_gamma  128.06975
_cell_volume       748.52740
_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 0.76653 0.88997 0.90963 1.00000
  Ge2 Ge 0.66568 0.95753 0.45641 1.00000
  Ge3 Ge 0.58442 0.99078 0.61736 1.00000
  S1 S 0.58356 0.50382 0.24995 1.00000
  S2 S 0.39099 0.76770 0.30555 1.00000
  S3 S 0.04767 0.37874 0.14880 1.00000
  S4 S 0.02758 0.44999 0.73992 1.00000
  S5 S 0.53194 0.91821 0.79781 1.00000
  S6 S 0.01352 0.35636 0.58141 1.00000
  S7 S 0.78187 0.10999 0.97521 1.00000
  S8 S 0.44917 0.52734 0.95969 1.00000
  S9 S 0.14773 0.96447 0.89378 1.00000
  S10 S 0.74824 0.85220 0.56331 1.00000
  S11 S 0.03712 0.16473 0.37951 1.00000
  S12 S 0.49037 0.13361 0.46542 1.00000
  S13 S 0.15170 0.96978 0.40064 1.00000
  S14 S 0.05419 0.42126 0.92666 1.00000
  S15 S 0.77967 0.94303 0.73207 1.00000
  S16 S 0.97892 0.53184 0.63182 1.00000
  S17 S 0.65103 0.25553 0.78385 1.00000
  S18 S 0.35364 0.65509 0.41203 1.00000
  S19 S 0.41809 0.46949 0.14840 1.00000
  S20 S 0.70850 0.79814 0.26372 1.00000

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