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CsInAs2S7

Alexandria ALEX

Alex-ID: agm002237643 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CsInAs2S7
Alex-ID
agm002237643
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
339.48
ų
Cell a
7.0775
Å
Cell b
6.9753
Å
Cell c
6.9753
Å
α angle
96.68
°
β angle
94.64
°
γ angle
94.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInAs2S7
Cs
1.00 · 9.1%
As
2.00 · 18.2%
S
7.00 · 63.6%
In
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.7726
eV/atom
Corrected total energy
-50.3156
eV
Raw total energy
-45.6714
eV

Electronic Structure

Indirect band gap
1.7379
eV
Direct band gap
1.7379
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_20_spg5

Decomposition

CsS10 AsS2 Cs3In7S12 Cs3As7S12

Computed at

2018-07-16 09:49:30

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: agm002237643).

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 agm002237643
data_agm002237643
_cell_length_a     7.07751
_cell_length_b     6.97531
_cell_length_c     6.97531
_cell_angle_alpha  96.67523
_cell_angle_beta   94.64310
_cell_angle_gamma  94.64310
_cell_volume       339.47631
_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
  Cs1 Cs 0.50000 0.09064 0.90936 1.00000
  As1 As 0.07645 0.03688 0.36261 1.00000
  As2 As 0.92355 0.63739 0.96312 1.00000
  S1 S 1.00000 0.96588 0.03412 1.00000
  S2 S 0.77348 0.52371 0.19074 1.00000
  S3 S 0.27565 0.29314 0.37259 1.00000
  S4 S 0.72435 0.62741 0.70686 1.00000
  S5 S 0.82818 0.13345 0.49400 1.00000
  S6 S 0.17182 0.50600 0.86655 1.00000
  S7 S 0.22652 0.80926 0.47629 1.00000
  In1 In 1.00000 0.49474 0.50526 1.00000
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