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Ac2H7S

Alexandria ALEX

Alex-ID: agm006199839 · Space group: P-1 (#2)

Basic Information

Formula
Ac2H7S
Alex-ID
agm006199839
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.64
ų
Cell a
3.9537
Å
Cell b
4.6737
Å
Cell c
12.0853
Å
α angle
139.48
°
β angle
77.80
°
γ angle
118.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2H7S
H
7.00 · 70.0%
Ac
2.00 · 20.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2253
eV/atom
Formation energy
-0.5982
eV/atom
Corrected total energy
-41.0046
eV
Raw total energy
-40.3411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1396_spg2

Decomposition

Ac2H4S H2

Computed at

2023-12-04 07:47:46

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: agm006199839).

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 agm006199839
data_agm006199839
_cell_length_a     3.95374
_cell_length_b     4.67371
_cell_length_c     12.08530
_cell_angle_alpha  139.47567
_cell_angle_beta   77.79558
_cell_angle_gamma  118.15349
_cell_volume       123.64013
_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 0.10031 0.96904 0.38420 1.00000
  H2 H 0.84617 0.74243 0.60943 1.00000
  H3 H 0.58703 0.36266 0.79665 1.00000
  H4 H 0.22872 0.26186 0.12260 1.00000
  H5 H 0.47325 0.85573 0.49681 1.00000
  H6 H 0.35945 0.34885 0.19700 1.00000
  H7 H 0.71775 0.44961 0.87102 1.00000
  Ac1 Ac 0.22140 0.57242 0.70993 1.00000
  Ac2 Ac 0.72506 0.13904 0.28370 1.00000
  S1 S 0.97324 0.35574 0.99681 1.00000
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