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Y(Lu3S4)2

Alexandria ALEX

Alex-ID: agm082018367 · Space group: Fm-3m (#225)

Basic Information

Formula
Y(Lu3S4)2
Alex-ID
agm082018367
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
312.18
ų
Cell a
7.6145
Å
Cell b
7.6145
Å
Cell c
7.6145
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Lu3S4)2
Y
1.00 · 6.7%
Lu
6.00 · 40.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-2.3312
eV/atom
Corrected total energy
-101.5772
eV
Raw total energy
-96.2695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_177_spg148

Decomposition

Lu5S6 YLu4S5 YS

Computed at

2025-02-26 04:54:17

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: agm082018367).

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 agm082018367
data_agm082018367
_cell_length_a     7.61450
_cell_length_b     7.61450
_cell_length_c     7.61450
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       312.18297
_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 0.00000 0.00000 1.00000
  Lu1 Lu 0.50000 0.00000 0.00000 1.00000
  Lu2 Lu 0.50000 0.00000 0.50000 1.00000
  Lu3 Lu 0.00000 0.50000 0.50000 1.00000
  Lu4 Lu 0.00000 0.50000 0.00000 1.00000
  Lu5 Lu 0.50000 0.50000 0.00000 1.00000
  Lu6 Lu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.25562 0.25562 0.74438 1.00000
  S2 S 0.74438 0.74438 0.25562 1.00000
  S3 S 0.74438 0.25562 0.25562 1.00000
  S4 S 0.25562 0.74438 0.74438 1.00000
  S5 S 0.25562 0.74438 0.25562 1.00000
  S6 S 0.74438 0.25562 0.74438 1.00000
  S7 S 0.25000 0.25000 0.25000 1.00000
  S8 S 0.75000 0.75000 0.75000 1.00000
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