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Ac6SiP2S3

Alexandria ALEX

Alex-ID: agm045252834 · Space group: C2/m (#12)

Basic Information

Formula
Ac6SiP2S3
Alex-ID
agm045252834
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.24
ų
Cell a
7.6698
Å
Cell b
7.6698
Å
Cell c
7.6121
Å
α angle
80.34
°
β angle
99.66
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6SiP2S3
Ac
6.00 · 50.0%
Si
1.00 · 8.3%
P
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.8077
eV/atom
Corrected total energy
-74.9681
eV
Raw total energy
-72.9777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
2.4686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ac4SiPS2 Ac8SiP3S4

Computed at

2025-02-06 14:57:55

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: agm045252834).

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 agm045252834
data_agm045252834
_cell_length_a     7.66978
_cell_length_b     7.66978
_cell_length_c     7.61208
_cell_angle_alpha  80.34293
_cell_angle_beta   99.65707
_cell_angle_gamma  59.98169
_cell_volume       365.23641
_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 0.41601 0.91851 0.24418 1.00000
  Ac2 Ac 0.25316 0.74684 0.75536 1.00000
  Ac3 Ac 0.58399 0.08149 0.75582 1.00000
  Ac4 Ac 0.08149 0.58399 0.24418 1.00000
  Ac5 Ac 0.74684 0.25316 0.24464 1.00000
  Ac6 Ac 0.91851 0.41601 0.75582 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  P1 P 0.33336 0.33336 0.00000 1.00000
  P2 P 0.66664 0.66664 0.00000 1.00000
  S1 S 0.16632 0.16632 0.50000 1.00000
  S2 S 0.83368 0.83368 0.50000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
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