Ge2S5

Alexandria ALEX

Alex-ID: agm005246941 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ge2S5

Alex-ID

agm005246941

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

857.94

Å³

Cell a

7.9815

Cell b

10.0858

Cell c

12.1682

α angle

94.29

β angle

118.45

γ angle

90.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ge2S5

8.00 · 28.6%

20.00 · 71.4%

Energy & Stability

Energy above hull

0.0426

eV/atom

Formation energy

-0.7087

eV/atom

Corrected total energy

-139.3302

Raw total energy

-126.0610

Electronic Structure

Indirect band gap

1.8693

Direct band gap

1.9007

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5_471_spg2

Decomposition

GeS11 GeS2

Computed at

2023-05-12 15:16:38.938967

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: agm005246941).

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 agm005246941
data_agm005246941
_cell_length_a     7.98148
_cell_length_b     10.08579
_cell_length_c     12.16816
_cell_angle_alpha  94.29171
_cell_angle_beta   118.44815
_cell_angle_gamma  90.24812
_cell_volume       857.94262
_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 0.10910 0.24338 0.01506 1.00000
  Ge2 Ge 0.89090 0.75662 0.98494 1.00000
  Ge3 Ge 0.35210 0.53017 0.20664 1.00000
  Ge4 Ge 0.64790 0.46983 0.79336 1.00000
  Ge5 Ge 0.16552 0.29032 0.31314 1.00000
  Ge6 Ge 0.83448 0.70968 0.68686 1.00000
  Ge7 Ge 0.55795 0.22953 0.26997 1.00000
  Ge8 Ge 0.44205 0.77047 0.73003 1.00000
  S1 S 0.94888 0.20748 0.12102 1.00000
  S2 S 0.05112 0.79252 0.87898 1.00000
  S3 S 0.20339 0.51147 0.32182 1.00000
  S4 S 0.79661 0.48853 0.67818 1.00000
  S5 S 0.37382 0.12430 0.07681 1.00000
  S6 S 0.62618 0.87570 0.92319 1.00000
  S7 S 0.43876 0.18375 0.39794 1.00000
  S8 S 0.56124 0.81625 0.60206 1.00000
  S9 S 0.64659 0.44739 0.29461 1.00000
  S10 S 0.35341 0.55261 0.70539 1.00000
  S11 S 0.20536 0.44909 0.00508 1.00000
  S12 S 0.79464 0.55091 0.99492 1.00000
  S13 S 0.04183 0.25737 0.44428 1.00000
  S14 S 0.95817 0.74263 0.55572 1.00000
  S15 S 0.88227 0.18353 0.81109 1.00000
  S16 S 0.11773 0.81647 0.18891 1.00000
  S17 S 0.83042 0.11404 0.34402 1.00000
  S18 S 0.16958 0.88596 0.65598 1.00000
  S19 S 0.36623 0.75582 0.19407 1.00000
  S20 S 0.63377 0.24418 0.80593 1.00000

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