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Ac3InS6

Alexandria ALEX

Alex-ID: agm003572286 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac3InS6
Alex-ID
agm003572286
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
593.04
ų
Cell a
7.0362
Å
Cell b
9.2981
Å
Cell c
9.2981
Å
α angle
102.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3InS6
Ac
6.00 · 30.0%
In
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2041
eV/atom
Corrected total energy
-123.8004
eV
Raw total energy
-115.8388
eV

Electronic Structure

Indirect band gap
2.4523
eV
Direct band gap
2.5739
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_331_spg36

Decomposition

Ac3InS6

Computed at

2022-04-02 06:11:28.485082

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: agm003572286).

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 agm003572286
data_agm003572286
_cell_length_a     7.03622
_cell_length_b     9.29808
_cell_length_c     9.29808
_cell_angle_alpha  102.86421
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       593.04265
_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 0.47344 0.91447 0.70984 1.00000
  Ac2 Ac 0.97344 0.70984 0.91447 1.00000
  Ac3 Ac 0.41199 0.39679 0.60321 1.00000
  Ac4 Ac 0.91199 0.60321 0.39679 1.00000
  Ac5 Ac 0.97344 0.08553 0.29016 1.00000
  Ac6 Ac 0.47344 0.29016 0.08553 1.00000
  In1 In 0.01683 0.19491 0.80509 1.00000
  In2 In 0.51683 0.80509 0.19491 1.00000
  S1 S 0.19346 0.67889 0.64119 1.00000
  S2 S 0.69346 0.64119 0.67889 1.00000
  S3 S 0.19537 0.42892 0.90052 1.00000
  S4 S 0.69537 0.90052 0.42892 1.00000
  S5 S 0.16368 0.03607 0.96393 1.00000
  S6 S 0.66832 0.21643 0.78357 1.00000
  S7 S 0.16832 0.78357 0.21643 1.00000
  S8 S 0.66368 0.96393 0.03607 1.00000
  S9 S 0.19537 0.09948 0.57108 1.00000
  S10 S 0.69537 0.57108 0.09948 1.00000
  S11 S 0.19346 0.35881 0.32111 1.00000
  S12 S 0.69346 0.32111 0.35881 1.00000
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