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Ac6Ge3SbS2

Alexandria ALEX

Alex-ID: agm004595058 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Ge3SbS2
Alex-ID
agm004595058
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.30
ų
Cell a
4.5357
Å
Cell b
9.1874
Å
Cell c
10.2117
Å
α angle
103.24
°
β angle
102.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ge3SbS2
Ac
6.00 · 50.0%
Ge
3.00 · 25.0%
Sb
1.00 · 8.3%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-1.3072
eV/atom
Corrected total energy
-66.5667
eV
Raw total energy
-65.2398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5128
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

AcGe Ac2GeS AcSb

Computed at

2022-06-29 21:49:34.351329

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: agm004595058).

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 agm004595058
data_agm004595058
_cell_length_a     4.53574
_cell_length_b     9.18741
_cell_length_c     10.21167
_cell_angle_alpha  103.24094
_cell_angle_beta   102.83158
_cell_angle_gamma  90.00000
_cell_volume       403.29958
_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 0.32844 0.91411 0.65689 1.00000
  Ac2 Ac 0.66712 0.58218 0.33424 1.00000
  Ac3 Ac 0.67156 0.08589 0.34311 1.00000
  Ac4 Ac 0.00209 0.26169 0.00417 1.00000
  Ac5 Ac 0.99791 0.73831 0.99583 1.00000
  Ac6 Ac 0.33288 0.41782 0.66576 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.83385 0.17120 0.66770 1.00000
  Ge3 Ge 0.16615 0.82880 0.33230 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  S1 S 0.83088 0.66295 0.66176 1.00000
  S2 S 0.16912 0.33705 0.33824 1.00000
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