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AsS15

Alexandria ALEX

Alex-ID: agm044674438 · Space group: P1 (#1)

Basic Information

Formula
AsS15
Alex-ID
agm044674438
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
562.56
ų
Cell a
5.9378
Å
Cell b
9.6174
Å
Cell c
10.0742
Å
α angle
88.46
°
β angle
98.87
°
γ angle
98.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsS15
As
1.00 · 6.3%
S
15.00 · 93.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5222
eV/atom
Corrected total energy
-74.9166
eV
Raw total energy
-64.9647
eV

Electronic Structure

Indirect band gap
0.6364
eV
Direct band gap
0.7025
eV
DOS at Fermi level
-0.2123
Total magnetisation
0.9902
μB

Additional Information

Prototype ID

AB15_26_spg1

Decomposition

AsS15

Computed at

2025-02-28 19:36:28.783433

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: agm044674438).

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 agm044674438
data_agm044674438
_cell_length_a     5.93784
_cell_length_b     9.61737
_cell_length_c     10.07423
_cell_angle_alpha  88.45649
_cell_angle_beta   98.86883
_cell_angle_gamma  98.23553
_cell_volume       562.55574
_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
  As1 As 0.55524 0.06154 0.39017 1.00000
  S1 S 0.09400 0.94032 0.08675 1.00000
  S2 S 0.50384 0.81678 0.42221 1.00000
  S3 S 0.81154 0.48004 0.09421 1.00000
  S4 S 0.09653 0.69163 0.59481 1.00000
  S5 S 0.87190 0.05444 0.54597 1.00000
  S6 S 0.25974 0.36811 0.98581 1.00000
  S7 S 0.41052 0.15896 0.56183 1.00000
  S8 S 0.54403 0.89012 0.94377 1.00000
  S9 S 0.84245 0.54064 0.58171 1.00000
  S10 S 0.27480 0.99105 0.90869 1.00000
  S11 S 0.82257 0.04059 0.05802 1.00000
  S12 S 0.16563 0.73961 0.39187 1.00000
  S13 S 0.10051 0.55536 0.02809 1.00000
  S14 S 0.10454 0.22561 0.49289 1.00000
  S15 S 0.54217 0.44521 0.91322 1.00000
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