Ac(SO3)3

Alexandria ALEX

Alex-ID: agm005996505 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Ac(SO3)3

Alex-ID

agm005996505

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

467.94

Å³

Cell a

8.0120

Cell b

7.2441

Cell c

10.7610

α angle

66.59

β angle

68.14

γ angle

56.43

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ac(SO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.3199

eV/atom

Corrected total energy

-182.5461

Raw total energy

-165.9241

Electronic Structure

Indirect band gap

0.9855

Direct band gap

1.0387

DOS at Fermi level

-0.1185

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB3C9_409_spg9

Decomposition

Ac(SO3)3

Computed at

2023-08-10 16:31:09.276843

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: agm005996505).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005996505
data_agm005996505
_cell_length_a     8.01203
_cell_length_b     7.24410
_cell_length_c     10.76099
_cell_angle_alpha  66.59073
_cell_angle_beta   68.14442
_cell_angle_gamma  56.42666
_cell_volume       467.94147
_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 0.07696 0.38710 0.05093 1.00000
  Ac2 Ac 0.48500 0.88711 0.55093 1.00000
  S1 S 0.99824 0.55615 0.67705 1.00000
  S2 S 0.76855 0.05615 0.17706 1.00000
  S3 S 0.94124 0.01858 0.81047 1.00000
  S4 S 0.22971 0.51858 0.31047 1.00000
  S5 S 0.53993 0.23927 0.73668 1.00000
  S6 S 0.48413 0.73927 0.23667 1.00000
  O1 O 0.28768 0.29896 0.41330 1.00000
  O2 O 0.00004 0.79897 0.91331 1.00000
  O3 O 0.43274 0.24060 0.88031 1.00000
  O4 O 0.44635 0.74060 0.38031 1.00000
  O5 O 0.11195 0.00839 0.69192 1.00000
  O6 O 0.18774 0.50839 0.19192 1.00000
  O7 O 0.69875 0.65717 0.16795 1.00000
  O8 O 0.47611 0.15717 0.66796 1.00000
  O9 O 0.69124 0.97835 0.33129 1.00000
  O10 O 0.99912 0.47835 0.83129 1.00000
  O11 O 0.77997 0.67133 0.65634 1.00000
  O12 O 0.89237 0.17132 0.15635 1.00000
  O13 O 0.44984 0.53349 0.23978 1.00000
  O14 O 0.77688 0.03350 0.73978 1.00000
  O15 O 0.54619 0.45249 0.65722 1.00000
  O16 O 0.34409 0.95249 0.15722 1.00000
  O17 O 0.83261 0.21562 0.86459 1.00000
  O18 O 0.08719 0.71561 0.36459 1.00000

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