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Ac(SO3)2

Alexandria ALEX

Alex-ID: agm005686506 · Space group: Fdd2 (#43)

Basic Information

Formula
Ac(SO3)2
Alex-ID
agm005686506
Elements
3
Sites
18
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
283.72
ų
Cell a
6.9384
Å
Cell b
6.9384
Å
Cell c
7.4731
Å
α angle
106.07
°
β angle
106.07
°
γ angle
113.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(SO3)2
Ac
2.00 · 11.1%
S
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-2.4738
eV/atom
Corrected total energy
-128.7543
eV
Raw total energy
-117.6730
eV

Electronic Structure

Indirect band gap
0.0073
eV
Direct band gap
0.0425
eV
DOS at Fermi level
6.5187
Total magnetisation
2.0344
μB

Additional Information

Prototype ID

AB2C6_1934_spg122

Decomposition

Ac(SO3)3 S8O Ac2SO6

Computed at

2023-07-09 02:30:01.131334

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: agm005686506).

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 agm005686506
data_agm005686506
_cell_length_a     6.93841
_cell_length_b     6.93841
_cell_length_c     7.47309
_cell_angle_alpha  106.07482
_cell_angle_beta   106.07484
_cell_angle_gamma  113.79964
_cell_volume       283.72218
_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 0.49891 0.99891 0.50000 1.00000
  Ac2 Ac 0.24891 0.24891 1.00000 1.00000
  S1 S 0.75444 0.64620 0.53653 1.00000
  S2 S 0.10967 0.21791 0.46347 1.00000
  S3 S 0.89620 0.50444 0.03653 1.00000
  S4 S 0.46791 0.85967 0.96347 1.00000
  O1 O 0.52988 0.61345 0.38085 1.00000
  O2 O 0.23260 0.14903 0.61915 1.00000
  O3 O 0.86345 0.27988 0.88085 1.00000
  O4 O 0.39903 0.98260 0.11915 1.00000
  O5 O 0.11444 0.59265 0.23148 1.00000
  O6 O 0.36117 0.88296 0.76852 1.00000
  O7 O 0.84265 0.86444 0.73148 1.00000
  O8 O 0.13296 0.11117 0.26852 1.00000
  O9 O 0.68078 0.43582 0.58031 1.00000
  O10 O 0.85551 0.10047 0.41969 1.00000
  O11 O 0.68582 0.43078 0.08031 1.00000
  O12 O 0.35047 0.60551 0.91969 1.00000
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