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Al5(GeS)2

Alexandria ALEX

Alex-ID: agm010018976 · Space group: P2_1/c (#14)

Basic Information

Formula
Al5(GeS)2
Alex-ID
agm010018976
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
376.64
ų
Cell a
6.5015
Å
Cell b
7.8860
Å
Cell c
7.6669
Å
α angle
73.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5(GeS)2
Al
10.00 · 55.6%
Ge
4.00 · 22.2%
S
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1629
eV/atom
Formation energy
-0.3775
eV/atom
Corrected total energy
-79.2295
eV
Raw total energy
-76.5756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_633_spg14

Decomposition

Al Al2S3 Ge

Computed at

2024-03-03 00:20:56.219848

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: agm010018976).

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 agm010018976
data_agm010018976
_cell_length_a     6.50155
_cell_length_b     7.88599
_cell_length_c     7.66688
_cell_angle_alpha  73.36801
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.64415
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.21215 0.17213 0.61403 1.00000
  Al4 Al 0.81224 0.33249 0.31720 1.00000
  Al5 Al 0.68776 0.33249 0.81720 1.00000
  Al6 Al 0.28785 0.17213 0.11403 1.00000
  Al7 Al 0.78785 0.82787 0.38597 1.00000
  Al8 Al 0.18776 0.66751 0.68280 1.00000
  Al9 Al 0.31224 0.66751 0.18280 1.00000
  Al10 Al 0.71215 0.82787 0.88597 1.00000
  Ge1 Ge 0.32819 0.85929 0.85891 1.00000
  Ge2 Ge 0.67181 0.14071 0.14109 1.00000
  Ge3 Ge 0.82819 0.14071 0.64109 1.00000
  Ge4 Ge 0.17181 0.85929 0.35891 1.00000
  S1 S 0.83303 0.61372 0.74214 1.00000
  S2 S 0.66697 0.61372 0.24214 1.00000
  S3 S 0.16697 0.38628 0.25786 1.00000
  S4 S 0.33303 0.38628 0.75786 1.00000
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