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Yb2SeS9

Alexandria ALEX

Alex-ID: agm101963554 · Space group: P1 (#1)

Basic Information

Formula
Yb2SeS9
Alex-ID
agm101963554
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
308.71
ų
Cell a
4.2575
Å
Cell b
8.5706
Å
Cell c
9.4763
Å
α angle
116.71
°
β angle
91.14
°
γ angle
88.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2SeS9
Yb
2.00 · 16.7%
Se
1.00 · 8.3%
S
9.00 · 75.0%

Energy & Stability

Energy above hull
0.2069
eV/atom
Formation energy
-0.9990
eV/atom
Corrected total energy
-55.6780
eV
Raw total energy
-49.7068
eV

Electronic Structure

Indirect band gap
0.0260
eV
Direct band gap
0.0601
eV
DOS at Fermi level
27.1625
Total magnetisation
-0.3612
μB

Additional Information

Prototype ID

AB2C9_209_spg65

Decomposition

YbS2 SeS7 Se

Computed at

2025-05-21 13:25:43

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: agm101963554).

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 agm101963554
data_agm101963554
_cell_length_a     4.25752
_cell_length_b     8.57060
_cell_length_c     9.47626
_cell_angle_alpha  116.71086
_cell_angle_beta   91.14271
_cell_angle_gamma  88.10645
_cell_volume       308.71040
_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
  Yb1 Yb 0.10214 0.31820 0.61815 1.00000
  Yb2 Yb 0.07257 0.70365 0.26695 1.00000
  Se1 Se 0.78346 0.96767 0.01517 1.00000
  S1 S 0.42089 0.04913 0.90889 1.00000
  S2 S 0.84327 0.47955 0.95539 1.00000
  S3 S 0.09014 0.57208 0.48915 1.00000
  S4 S 0.58966 0.54088 0.79619 1.00000
  S5 S 0.58274 0.93240 0.23586 1.00000
  S6 S 0.32106 0.80392 0.60040 1.00000
  S7 S 0.58977 0.46854 0.13644 1.00000
  S8 S 0.00661 0.97544 0.56718 1.00000
  S9 S 0.59768 0.18853 0.41022 1.00000
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