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AcS8

Alexandria ALEX

Alex-ID: agm079202607 · Space group: Cm (#8)

Basic Information

Formula
AcS8
Alex-ID
agm079202607
Elements
2
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
479.00
ų
Cell a
8.1505
Å
Cell b
8.1008
Å
Cell c
8.1328
Å
α angle
96.01
°
β angle
107.20
°
γ angle
107.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcS8
Ac
2.00 · 11.1%
S
16.00 · 88.9%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-1.0301
eV/atom
Corrected total energy
-92.7982
eV
Raw total energy
-82.1828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
4.2895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_282_spg8

Decomposition

AcS2 AcS13

Computed at

2025-01-10 09:21:47

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: agm079202607).

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 agm079202607
data_agm079202607
_cell_length_a     8.15046
_cell_length_b     8.10078
_cell_length_c     8.13278
_cell_angle_alpha  96.00518
_cell_angle_beta   107.19558
_cell_angle_gamma  107.21502
_cell_volume       479.00305
_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 0.24792 0.75056 0.25141 1.00000
  Ac2 Ac 0.74747 0.25093 0.75033 1.00000
  S1 S 0.55315 0.72657 0.06629 1.00000
  S2 S 0.44662 0.27369 0.93374 1.00000
  S3 S 0.94691 0.93474 0.27433 1.00000
  S4 S 0.05273 0.06559 0.72553 1.00000
  S5 S 0.90390 0.65455 0.91058 1.00000
  S6 S 0.09782 0.34755 0.08622 1.00000
  S7 S 0.59795 0.08757 0.34845 1.00000
  S8 S 0.40332 0.90916 0.65375 1.00000
  S9 S 0.55182 0.56441 0.22555 1.00000
  S10 S 0.44792 0.43622 0.77441 1.00000
  S11 S 0.94773 0.77368 0.43509 1.00000
  S12 S 0.05182 0.22635 0.56487 1.00000
  S13 S 0.90225 0.40924 0.15285 1.00000
  S14 S 0.09940 0.58719 0.84950 1.00000
  S15 S 0.59880 0.84782 0.58647 1.00000
  S16 S 0.40249 0.15417 0.41062 1.00000
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