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AcH7S2

Alexandria ALEX

Alex-ID: agm006199841 · Space group: P1 (#1)

Basic Information

Formula
AcH7S2
Alex-ID
agm006199841
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
144.62
ų
Cell a
7.0991
Å
Cell b
8.9178
Å
Cell c
7.0086
Å
α angle
153.13
°
β angle
49.16
°
γ angle
118.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcH7S2
H
7.00 · 70.0%
S
2.00 · 20.0%
Ac
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.6513
eV/atom
Corrected total energy
-41.5541
eV
Raw total energy
-40.2272
eV

Electronic Structure

Indirect band gap
3.6246
eV
Direct band gap
3.6585
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1041_spg1

Decomposition

H3S Ac2S3 H2

Computed at

2023-12-03 15:31:06

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: agm006199841).

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 agm006199841
data_agm006199841
_cell_length_a     7.09906
_cell_length_b     8.91778
_cell_length_c     7.00861
_cell_angle_alpha  153.12826
_cell_angle_beta   49.16302
_cell_angle_gamma  118.67459
_cell_volume       144.61931
_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
  H1 H 0.97735 0.22606 0.55344 1.00000
  H2 H 0.86135 0.98829 0.98453 1.00000
  H3 H 0.41430 0.74924 0.26526 1.00000
  H4 H 0.16708 0.44749 0.39149 1.00000
  H5 H 0.77289 0.81787 0.28819 1.00000
  H6 H 0.12036 0.16247 0.41506 1.00000
  H7 H 0.10136 0.63509 0.61427 1.00000
  S1 S 0.60193 0.92470 0.66770 1.00000
  S2 S 0.33046 0.69760 0.08451 1.00000
  Ac1 Ac 0.88531 0.40857 0.20372 1.00000
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