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Y5US6

Alexandria ALEX

Alex-ID: agm006121237 · Space group: C2/m (#12)

Basic Information

Formula
Y5US6
Alex-ID
agm006121237
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.32
ų
Cell a
6.7899
Å
Cell b
6.7813
Å
Cell c
6.7736
Å
α angle
59.96
°
β angle
80.32
°
γ angle
70.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5US6
Y
5.00 · 41.7%
S
6.00 · 50.0%
U
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-2.2076
eV/atom
Corrected total energy
-94.8592
eV
Raw total energy
-90.8784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
11.6927
Total magnetisation
2.9177
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Y7S8 U2S YS

Computed at

2023-09-09 22:41:50.898171

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: agm006121237).

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 agm006121237
data_agm006121237
_cell_length_a     6.78991
_cell_length_b     6.78135
_cell_length_c     6.77363
_cell_angle_alpha  59.96230
_cell_angle_beta   80.32324
_cell_angle_gamma  70.37902
_cell_volume       254.32422
_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 0.50000 0.17062 0.65876 1.00000
  Y2 Y 1.00000 0.33219 0.33563 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.00000 0.66781 0.66437 1.00000
  Y5 Y 0.50000 0.82938 0.34124 1.00000
  S1 S 0.75110 0.08341 0.33132 1.00000
  S2 S 0.24890 0.58527 0.33132 1.00000
  S3 S 0.25193 0.24879 0.00000 1.00000
  S4 S 0.74807 0.75121 1.00000 1.00000
  S5 S 0.75110 0.41473 0.66868 1.00000
  S6 S 0.24890 0.91659 0.66868 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
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