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Y2Sb2S7

Alexandria ALEX

Alex-ID: agm003320177 · Space group: Imm2 (#44)

Basic Information

Formula
Y2Sb2S7
Alex-ID
agm003320177
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
245.46
ų
Cell a
3.8483
Å
Cell b
8.6505
Å
Cell c
8.6505
Å
α angle
61.96
°
β angle
77.15
°
γ angle
77.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Sb2S7
Y
2.00 · 18.2%
Sb
2.00 · 18.2%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2313
eV/atom
Formation energy
-1.2475
eV/atom
Corrected total energy
-63.7859
eV
Raw total energy
-59.1417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1098
eV
DOS at Fermi level
3.1302
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

A2B2C7_304_spg44

Decomposition

SbS2 Y2S3

Computed at

2022-01-22 14:01:30.461619

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: agm003320177).

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 agm003320177
data_agm003320177
_cell_length_a     3.84829
_cell_length_b     8.65046
_cell_length_c     8.65046
_cell_angle_alpha  61.95880
_cell_angle_beta   77.14802
_cell_angle_gamma  77.14802
_cell_volume       245.46159
_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 0.00000 0.77596 0.22404 1.00000
  Y2 Y 0.50000 0.30379 0.69621 1.00000
  Sb1 Sb 0.75623 0.88380 0.60374 1.00000
  Sb2 Sb 0.24377 0.39626 0.11620 1.00000
  S1 S 0.82493 0.07238 0.27777 1.00000
  S2 S 0.86434 0.40055 0.87077 1.00000
  S3 S 0.50000 0.98868 0.01132 1.00000
  S4 S 0.60376 0.48673 0.30575 1.00000
  S5 S 0.39624 0.69425 0.51327 1.00000
  S6 S 0.17507 0.72223 0.92762 1.00000
  S7 S 0.13566 0.12923 0.59945 1.00000
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