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LaYb2S9

Alexandria ALEX

Alex-ID: agm101220367 · Space group: P1 (#1)

Basic Information

Formula
LaYb2S9
Alex-ID
agm101220367
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
265.28
ų
Cell a
3.9790
Å
Cell b
8.0781
Å
Cell c
8.3829
Å
α angle
100.08
°
β angle
89.69
°
γ angle
90.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaYb2S9
La
1.00 · 8.3%
Yb
2.00 · 16.7%
S
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-1.5141
eV/atom
Corrected total energy
-63.2959
eV
Raw total energy
-57.3247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
29.6483
Total magnetisation
0.0606
μB

Additional Information

Prototype ID

AB2C9_209_spg65

Decomposition

YbS2 LaS10 LaS2

Computed at

2025-05-21 11:53:24

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: agm101220367).

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 agm101220367
data_agm101220367
_cell_length_a     3.97904
_cell_length_b     8.07808
_cell_length_c     8.38293
_cell_angle_alpha  100.07543
_cell_angle_beta   89.68506
_cell_angle_gamma  90.49259
_cell_volume       265.28495
_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
  La1 La 0.95479 0.87122 0.89585 1.00000
  Yb1 Yb 0.90887 0.30939 0.73189 1.00000
  Yb2 Yb 0.00591 0.77018 0.37144 1.00000
  S1 S 0.43187 0.13866 0.88544 1.00000
  S2 S 0.98355 0.53638 0.06444 1.00000
  S3 S 0.98823 0.44148 0.42754 1.00000
  S4 S 0.43218 0.58596 0.77474 1.00000
  S5 S 0.49559 0.88083 0.17526 1.00000
  S6 S 0.46621 0.76992 0.62430 1.00000
  S7 S 0.66354 0.47126 0.24200 1.00000
  S8 S 0.36490 0.10329 0.52749 1.00000
  S9 S 0.30437 0.12142 0.27962 1.00000
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