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YEr4S5

Alexandria ALEX

Alex-ID: agm064036200 · Space group: C2/m (#12)

Basic Information

Formula
YEr4S5
Alex-ID
agm064036200
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.44
ų
Cell a
6.7244
Å
Cell b
6.7244
Å
Cell c
9.5199
Å
α angle
61.66
°
β angle
118.34
°
γ angle
146.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr4S5
Y
1.00 · 10.0%
Er
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-2.2989
eV/atom
Corrected total energy
-68.3410
eV
Raw total energy
-65.0237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

YEr4S5

Computed at

2024-12-06 08:30:07

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: agm064036200).

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 agm064036200
data_agm064036200
_cell_length_a     6.72435
_cell_length_b     6.72435
_cell_length_c     9.51990
_cell_angle_alpha  61.66347
_cell_angle_beta   118.33653
_cell_angle_gamma  146.67214
_cell_volume       205.43827
_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
  Er1 Er 0.40076 0.59924 0.60117 1.00000
  Er2 Er 0.79887 0.20113 0.20042 1.00000
  Er3 Er 0.20113 0.79887 0.79958 1.00000
  Er4 Er 0.59924 0.40076 0.39883 1.00000
  S1 S 0.79877 0.20123 0.69709 1.00000
  S2 S 0.20123 0.79877 0.30291 1.00000
  S3 S 0.60200 0.39800 0.89852 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
  S5 S 0.39800 0.60200 0.10148 1.00000
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