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Y4ErS7

Alexandria ALEX

Alex-ID: agm064782811 · Space group: C2/m (#12)

Basic Information

Formula
Y4ErS7
Alex-ID
agm064782811
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.32
ų
Cell a
6.6889
Å
Cell b
6.6889
Å
Cell c
11.6250
Å
α angle
76.11
°
β angle
103.89
°
γ angle
146.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4ErS7
Y
4.00 · 33.3%
Er
1.00 · 8.3%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-2.4653
eV/atom
Corrected total energy
-88.8913
eV
Raw total energy
-84.2471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_25_spg8

Decomposition

Y3S4 Y2S3 Er2S3

Computed at

2025-02-06 17:32:49

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: agm064782811).

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 agm064782811
data_agm064782811
_cell_length_a     6.68889
_cell_length_b     6.68889
_cell_length_c     11.62501
_cell_angle_alpha  76.10794
_cell_angle_beta   103.89206
_cell_angle_gamma  146.85353
_cell_volume       275.32298
_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 0.11201 0.88799 0.42047 1.00000
  Y2 Y 0.88799 0.11201 0.57953 1.00000
  Y3 Y 0.30022 0.69978 0.18696 1.00000
  Y4 Y 0.69978 0.30022 0.81304 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25872 0.74128 0.64745 1.00000
  S2 S 0.74128 0.25872 0.35255 1.00000
  S3 S 0.65727 0.34273 0.05062 1.00000
  S4 S 0.34273 0.65727 0.94938 1.00000
  S5 S 0.95884 0.04116 0.21332 1.00000
  S6 S 0.04116 0.95884 0.78668 1.00000
  S7 S 0.50000 0.50000 0.50000 1.00000
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