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AsSI

Alexandria ALEX

Alex-ID: agm002183000 · Space group: P2_1/c (#14)

Basic Information

Formula
AsSI
Alex-ID
agm002183000
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
409.24
ų
Cell a
4.0880
Å
Cell b
9.9441
Å
Cell c
10.0935
Å
α angle
94.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsSI
I
4.00 · 33.3%
As
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3848
eV/atom
Corrected total energy
-45.9258
eV
Raw total energy
-43.2720
eV

Electronic Structure

Indirect band gap
1.8458
eV
Direct band gap
1.8582
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_271_spg14

Decomposition

AsSI

Computed at

2018-06-18 12:35:39

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: agm002183000).

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 agm002183000
data_agm002183000
_cell_length_a     4.08801
_cell_length_b     9.94413
_cell_length_c     10.09353
_cell_angle_alpha  94.15174
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       409.24273
_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
  I1 I 0.36499 0.69800 0.92653 1.00000
  I2 I 0.13501 0.19800 0.42653 1.00000
  I3 I 0.86499 0.80200 0.57347 1.00000
  I4 I 0.63501 0.30200 0.07347 1.00000
  As1 As 0.25297 0.34834 0.85848 1.00000
  As2 As 0.74703 0.65166 0.14152 1.00000
  As3 As 0.24703 0.84834 0.35848 1.00000
  As4 As 0.75297 0.15166 0.64152 1.00000
  S1 S 0.16667 0.12186 0.79984 1.00000
  S2 S 0.33333 0.62186 0.29984 1.00000
  S3 S 0.66667 0.37814 0.70016 1.00000
  S4 S 0.83333 0.87814 0.20016 1.00000
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