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AsS

Alexandria ALEX

Alex-ID: agm005289172 · Space group: Cmc2_1 (#36)

Basic Information

Formula
AsS
Alex-ID
agm005289172
Elements
2
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
297.40
ų
Cell a
6.2600
Å
Cell b
6.2600
Å
Cell c
9.9331
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsS
As
6.00 · 50.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2715
eV/atom
Formation energy
-0.2000
eV/atom
Corrected total energy
-55.0614
eV
Raw total energy
-51.0806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
5.8209
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_1631_spg36

Decomposition

AsS

Computed at

2022-12-01 09:00:03

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: agm005289172).

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 agm005289172
data_agm005289172
_cell_length_a     6.25999
_cell_length_b     6.25999
_cell_length_c     9.93305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.17935
_cell_volume       297.39915
_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 0.03945 0.03945 0.02491 1.00000
  As2 As 0.96055 0.96055 0.52491 1.00000
  As3 As 0.24432 0.63823 0.48548 1.00000
  As4 As 0.63823 0.24432 0.48548 1.00000
  As5 As 0.75568 0.36177 0.98548 1.00000
  As6 As 0.36177 0.75568 0.98548 1.00000
  S1 S 0.66844 0.66844 0.36415 1.00000
  S2 S 0.33156 0.33156 0.86415 1.00000
  S3 S 0.38000 0.05544 0.14519 1.00000
  S4 S 0.05544 0.38000 0.14519 1.00000
  S5 S 0.62000 0.94456 0.64519 1.00000
  S6 S 0.94456 0.62000 0.64519 1.00000
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