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Y8ErS4

Alexandria ALEX

Alex-ID: agm006044992 · Space group: C2/m (#12)

Basic Information

Formula
Y8ErS4
Alex-ID
agm006044992
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.51
ų
Cell a
3.7995
Å
Cell b
9.5511
Å
Cell c
10.0355
Å
α angle
82.02
°
β angle
79.09
°
γ angle
78.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8ErS4
Y
8.00 · 61.5%
Er
1.00 · 7.7%
S
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-1.3796
eV/atom
Corrected total energy
-90.7118
eV
Raw total energy
-88.0579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
12.9701
Total magnetisation
0.0312
μB

Additional Information

Prototype ID

AB4C8_1_spg8

Decomposition

YEr5 Y5Er Y4S3

Computed at

2023-08-30 21:20:07.558284

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: agm006044992).

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 agm006044992
data_agm006044992
_cell_length_a     3.79950
_cell_length_b     9.55105
_cell_length_c     10.03546
_cell_angle_alpha  82.02460
_cell_angle_beta   79.08786
_cell_angle_gamma  78.52708
_cell_volume       348.50967
_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 0.14548 0.33489 0.37416 1.00000
  Y2 Y 0.55360 0.66757 0.22523 1.00000
  Y3 Y 0.47783 0.33579 0.70854 1.00000
  Y4 Y 0.88595 0.66852 0.55957 1.00000
  Y5 Y 0.85535 0.00225 0.28705 1.00000
  Y6 Y 0.20891 0.68471 0.89747 1.00000
  Y7 Y 0.17608 0.00113 0.64670 1.00000
  Y8 Y 0.82251 0.31871 0.03627 1.00000
  Er1 Er 0.51571 0.00169 0.96688 1.00000
  S1 S 0.36526 0.83924 0.43024 1.00000
  S2 S 0.84373 0.50821 0.80433 1.00000
  S3 S 0.18771 0.49519 0.12939 1.00000
  S4 S 0.66615 0.16418 0.50353 1.00000
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