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Y3BS6

Alexandria ALEX

Alex-ID: agm003574342 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y3BS6
Alex-ID
agm003574342
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
435.15
ų
Cell a
6.2684
Å
Cell b
8.4210
Å
Cell c
8.4210
Å
α angle
101.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3BS6
Y
6.00 · 30.0%
B
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-2.0243
eV/atom
Corrected total energy
-142.1482
eV
Raw total energy
-134.1867
eV

Electronic Structure

Indirect band gap
1.9897
eV
Direct band gap
2.0125
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_42_spg36

Decomposition

B2S3 Y2S3

Computed at

2022-03-28 00:36:25.226669

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: agm003574342).

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 agm003574342
data_agm003574342
_cell_length_a     6.26842
_cell_length_b     8.42097
_cell_length_c     8.42097
_cell_angle_alpha  101.78145
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.14633
_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
  Y1 Y 0.48571 0.91915 0.71550 1.00000
  Y2 Y 0.98571 0.71550 0.91915 1.00000
  Y3 Y 0.39055 0.39866 0.60134 1.00000
  Y4 Y 0.89055 0.60134 0.39866 1.00000
  Y5 Y 0.98571 0.08085 0.28450 1.00000
  Y6 Y 0.48571 0.28450 0.08085 1.00000
  B1 B 0.03414 0.19569 0.80431 1.00000
  B2 B 0.53414 0.80431 0.19569 1.00000
  S1 S 0.18919 0.69167 0.63261 1.00000
  S2 S 0.68919 0.63261 0.69167 1.00000
  S3 S 0.16915 0.40472 0.89148 1.00000
  S4 S 0.66915 0.89148 0.40472 1.00000
  S5 S 0.14897 0.05472 0.94528 1.00000
  S6 S 0.72361 0.20767 0.79233 1.00000
  S7 S 0.22361 0.79233 0.20767 1.00000
  S8 S 0.64897 0.94528 0.05472 1.00000
  S9 S 0.16915 0.10852 0.59528 1.00000
  S10 S 0.66915 0.59528 0.10852 1.00000
  S11 S 0.18919 0.36739 0.30833 1.00000
  S12 S 0.68919 0.30833 0.36739 1.00000
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