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Ac2Sn2S7

Alexandria ALEX

Alex-ID: agm003326329 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac2Sn2S7
Alex-ID
agm003326329
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.82
ų
Cell a
6.4078
Å
Cell b
7.5583
Å
Cell c
7.5583
Å
α angle
100.67
°
β angle
96.62
°
γ angle
96.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sn2S7
Ac
2.00 · 18.2%
Sn
2.00 · 18.2%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1492
eV/atom
Formation energy
-1.4882
eV/atom
Corrected total energy
-61.4852
eV
Raw total energy
-56.8410
eV

Electronic Structure

Indirect band gap
1.0406
eV
Direct band gap
1.2601
eV
DOS at Fermi level
-0.0065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_6_spg12

Decomposition

Ac2SnS5 SnS2

Computed at

2022-01-22 14:00:12.598788

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: agm003326329).

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 agm003326329
data_agm003326329
_cell_length_a     6.40781
_cell_length_b     7.55833
_cell_length_c     7.55833
_cell_angle_alpha  100.66887
_cell_angle_beta   96.62171
_cell_angle_gamma  96.62171
_cell_volume       353.82057
_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 0.50000 0.29098 0.70902 1.00000
  Ac2 Ac 0.50000 0.70902 0.29098 1.00000
  Sn1 Sn 0.92131 0.23894 0.23894 1.00000
  Sn2 Sn 0.07869 0.76106 0.76106 1.00000
  S1 S 0.27002 0.91875 0.56760 1.00000
  S2 S 0.72998 0.43240 0.08125 1.00000
  S3 S 0.72998 0.08125 0.43240 1.00000
  S4 S 0.27002 0.56760 0.91875 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
  S6 S 0.75373 0.59141 0.59141 1.00000
  S7 S 0.24627 0.40859 0.40859 1.00000
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