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Ac6Ge2SbS3

Alexandria ALEX

Alex-ID: agm004595059 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Ge2SbS3
Alex-ID
agm004595059
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.43
ų
Cell a
4.5537
Å
Cell b
8.9773
Å
Cell c
10.0397
Å
α angle
101.38
°
β angle
103.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ge2SbS3
Ac
6.00 · 50.0%
Ge
2.00 · 16.7%
Sb
1.00 · 8.3%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-1.6267
eV/atom
Corrected total energy
-69.9106
eV
Raw total energy
-67.9202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_43_spg12

Decomposition

Ac3GeS2 Ac2GeS AcSb

Computed at

2022-06-29 22:46:27.786066

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: agm004595059).

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 agm004595059
data_agm004595059
_cell_length_a     4.55368
_cell_length_b     8.97731
_cell_length_c     10.03965
_cell_angle_alpha  101.38356
_cell_angle_beta   103.10785
_cell_angle_gamma  90.00000
_cell_volume       391.43102
_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
  Ac1 Ac 0.32851 0.90924 0.65701 1.00000
  Ac2 Ac 0.66806 0.58248 0.33612 1.00000
  Ac3 Ac 0.67149 0.09076 0.34299 1.00000
  Ac4 Ac 0.00143 0.26300 0.00286 1.00000
  Ac5 Ac 0.99857 0.73700 0.99714 1.00000
  Ac6 Ac 0.33194 0.41752 0.66388 1.00000
  Ge1 Ge 0.83388 0.66655 0.66775 1.00000
  Ge2 Ge 0.16612 0.33345 0.33225 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83451 0.16598 0.66903 1.00000
  S3 S 0.16549 0.83402 0.33097 1.00000
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