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Ac(S3F)2

Alexandria ALEX

Alex-ID: agm005672993 · Space group: P2/m (#10)

Basic Information

Formula
Ac(S3F)2
Alex-ID
agm005672993
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
218.69
ų
Cell a
4.1466
Å
Cell b
6.8928
Å
Cell c
7.6755
Å
α angle
90.04
°
β angle
94.53
°
γ angle
89.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(S3F)2
Ac
1.00 · 11.1%
S
6.00 · 66.7%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
-1.7374
eV/atom
Corrected total energy
-47.3508
eV
Raw total energy
-43.3700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3262
eV
DOS at Fermi level
2.4520
Total magnetisation
0.8428
μB

Additional Information

Prototype ID

AB2C6_2233_spg10

Decomposition

S5F AcS13 AcF3

Computed at

2023-07-07 03:50:44.122065

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: agm005672993).

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 agm005672993
data_agm005672993
_cell_length_a     4.14658
_cell_length_b     6.89280
_cell_length_c     7.67550
_cell_angle_alpha  90.03980
_cell_angle_beta   94.53470
_cell_angle_gamma  89.62962
_cell_volume       218.68663
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.88309 0.49670 0.24382 1.00000
  S2 S 0.11691 0.50330 0.75618 1.00000
  S3 S 0.89837 0.74117 0.64252 1.00000
  S4 S 0.89081 0.26787 0.64634 1.00000
  S5 S 0.10919 0.73213 0.35366 1.00000
  S6 S 0.10163 0.25883 0.35748 1.00000
  F1 F 0.50221 0.81020 0.00132 1.00000
  F2 F 0.49779 0.18980 0.99868 1.00000
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