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AcSO

Alexandria ALEX

Alex-ID: agm005673095 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcSO
Alex-ID
agm005673095
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.27
ų
Cell a
4.1850
Å
Cell b
5.7082
Å
Cell c
10.7367
Å
α angle
135.75
°
β angle
90.00
°
γ angle
111.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSO
Ac
2.00 · 33.3%
S
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1852
eV/atom
Formation energy
-2.8404
eV/atom
Corrected total energy
-43.4306
eV
Raw total energy
-40.6991
eV

Electronic Structure

Indirect band gap
2.1502
eV
Direct band gap
2.1663
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7349_spg46

Decomposition

AcS2 Ac2SO2 S8O

Computed at

2023-06-18 04:43:33.574451

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: agm005673095).

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 agm005673095
data_agm005673095
_cell_length_a     4.18505
_cell_length_b     5.70818
_cell_length_c     10.73666
_cell_angle_alpha  135.75419
_cell_angle_beta   90.00001
_cell_angle_gamma  111.50505
_cell_volume       152.27185
_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 0.42300 0.84599 0.72988 1.00000
  Ac2 Ac 0.57700 0.15401 0.27012 1.00000
  S1 S 0.84477 0.68954 0.89065 1.00000
  S2 S 0.15523 0.31046 0.10935 1.00000
  O1 O 0.89664 0.79327 0.60400 1.00000
  O2 O 0.10336 0.20673 0.39600 1.00000
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