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AcS11

Alexandria ALEX

Alex-ID: agm066444227 · Space group: P1 (#1)

Basic Information

Formula
AcS11
Alex-ID
agm066444227
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
428.23
ų
Cell a
7.0542
Å
Cell b
8.3381
Å
Cell c
8.3694
Å
α angle
95.21
°
β angle
107.93
°
γ angle
110.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcS11
Ac
1.00 · 8.3%
S
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.9068
eV/atom
Corrected total energy
-60.3922
eV
Raw total energy
-53.0941
eV

Electronic Structure

Indirect band gap
0.3036
eV
Direct band gap
0.3398
eV
DOS at Fermi level
1.2452
Total magnetisation
1.0394
μB

Additional Information

Prototype ID

AB11_81_spg1

Decomposition

AcS2 AcS13

Computed at

2024-09-13 13:06:41.187311

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: agm066444227).

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 agm066444227
data_agm066444227
_cell_length_a     7.05425
_cell_length_b     8.33808
_cell_length_c     8.36936
_cell_angle_alpha  95.20714
_cell_angle_beta   107.92724
_cell_angle_gamma  110.34419
_cell_volume       428.23117
_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 0.93396 0.00411 0.98763 1.00000
  S1 S 0.30211 0.25896 0.33868 1.00000
  S2 S 0.70573 0.73397 0.65724 1.00000
  S3 S 0.74974 0.23465 0.76065 1.00000
  S4 S 0.88487 0.89044 0.31200 1.00000
  S5 S 0.13036 0.66688 0.92174 1.00000
  S6 S 0.35942 0.05555 0.26147 1.00000
  S7 S 0.98701 0.14654 0.38308 1.00000
  S8 S 0.07571 0.39832 0.83661 1.00000
  S9 S 0.65795 0.19829 0.96753 1.00000
  S10 S 0.07159 0.77765 0.72190 1.00000
  S11 S 0.64155 0.63463 0.85147 1.00000
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