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AcS5

Alexandria ALEX

Alex-ID: agm005545982 · Space group: P2_1/m (#11)

Basic Information

Formula
AcS5
Alex-ID
agm005545982
Elements
2
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
346.20
ų
Cell a
4.5176
Å
Cell b
7.7800
Å
Cell c
10.4271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcS5
Ac
2.00 · 16.7%
S
10.00 · 83.3%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-1.2284
eV/atom
Corrected total energy
-64.2319
eV
Raw total energy
-57.5973
eV

Electronic Structure

Indirect band gap
0.1817
eV
Direct band gap
0.2007
eV
DOS at Fermi level
2.6398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_204_spg11

Decomposition

AcS2 AcS13

Computed at

2023-05-29 07:01:21.946013

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: agm005545982).

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 agm005545982
data_agm005545982
_cell_length_a     4.51760
_cell_length_b     7.77999
_cell_length_c     10.42712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  109.14853
_cell_volume       346.20373
_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 0.60792 0.30246 0.75000 1.00000
  Ac2 Ac 0.39208 0.69754 0.25000 1.00000
  S1 S 0.43004 0.38508 0.06178 1.00000
  S2 S 0.56996 0.61492 0.93822 1.00000
  S3 S 0.68904 0.39858 0.25000 1.00000
  S4 S 0.31096 0.60142 0.75000 1.00000
  S5 S 0.01468 0.91576 0.14911 1.00000
  S6 S 0.98532 0.08424 0.85089 1.00000
  S7 S 0.98532 0.08424 0.64911 1.00000
  S8 S 0.01468 0.91576 0.35089 1.00000
  S9 S 0.43004 0.38508 0.43822 1.00000
  S10 S 0.56996 0.61492 0.56178 1.00000
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