Navigation

HEAS Data Platform · Materials Science Database

Ge2SI4

Alexandria ALEX

Alex-ID: agm096652845 · Space group: P1 (#1)

Basic Information

Formula
Ge2SI4
Alex-ID
agm096652845
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
300.05
ų
Cell a
4.0363
Å
Cell b
8.6724
Å
Cell c
9.4326
Å
α angle
104.64
°
β angle
109.41
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2SI4
Ge
2.00 · 28.6%
S
1.00 · 14.3%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
-0.2148
eV/atom
Corrected total energy
-21.0665
eV
Raw total energy
-20.4030
eV

Electronic Structure

Indirect band gap
1.6189
eV
Direct band gap
1.7308
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_141_spg65

Decomposition

Ge2S3I2 GeI4 GeI2

Computed at

2025-04-12 08:39:41

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: agm096652845).

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 agm096652845
data_agm096652845
_cell_length_a     4.03635
_cell_length_b     8.67243
_cell_length_c     9.43256
_cell_angle_alpha  104.64013
_cell_angle_beta   109.40696
_cell_angle_gamma  89.98199
_cell_volume       300.04535
_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 0.02841 0.99132 0.06229 1.00000
  Ge2 Ge 0.95026 0.51611 0.58604 1.00000
  S1 S 0.42291 0.06920 0.92722 1.00000
  I1 I 0.41739 0.33293 0.11693 1.00000
  I2 I 0.50567 0.26399 0.56441 1.00000
  I3 I 0.39791 0.64365 0.37474 1.00000
  I4 I 0.77745 0.68281 0.86836 1.00000
Get direct link