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ErS4

Alexandria ALEX

Alex-ID: agm008501331 · Space group: P1 (#1)

Basic Information

Formula
ErS4
Alex-ID
agm008501331
Elements
2
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
376.54
ų
Cell a
7.3960
Å
Cell b
7.1535
Å
Cell c
7.9649
Å
α angle
103.62
°
β angle
103.78
°
γ angle
104.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErS4
Er
3.00 · 20.0%
S
12.00 · 80.0%

Energy & Stability

Energy above hull
0.1665
eV/atom
Formation energy
-1.3408
eV/atom
Corrected total energy
-83.3292
eV
Raw total energy
-75.3677
eV

Electronic Structure

Indirect band gap
0.0254
eV
Direct band gap
0.2725
eV
DOS at Fermi level
2.9149
Total magnetisation
0.8772
μB

Additional Information

Prototype ID

AB4_2177_spg1

Decomposition

ErS18 Er2S3

Computed at

2024-03-08 08:42:48.790450

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: agm008501331).

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 agm008501331
data_agm008501331
_cell_length_a     7.39604
_cell_length_b     7.15352
_cell_length_c     7.96488
_cell_angle_alpha  103.61667
_cell_angle_beta   103.77716
_cell_angle_gamma  104.37298
_cell_volume       376.53922
_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
  Er1 Er 0.27945 0.36080 0.45899 1.00000
  Er2 Er 0.48386 0.98966 0.93862 1.00000
  Er3 Er 0.54797 0.96786 0.47917 1.00000
  S1 S 0.74583 0.61887 0.08306 1.00000
  S2 S 0.92713 0.15574 0.50364 1.00000
  S3 S 0.08308 0.10596 0.94457 1.00000
  S4 S 0.18004 0.63850 0.26573 1.00000
  S5 S 0.46569 0.19582 0.26473 1.00000
  S6 S 0.07143 0.82143 0.83024 1.00000
  S7 S 0.94217 0.67534 0.33766 1.00000
  S8 S 0.41606 0.19221 0.70404 1.00000
  S9 S 0.51420 0.69742 0.13492 1.00000
  S10 S 0.90038 0.23313 0.75611 1.00000
  S11 S 0.91419 0.13124 0.11771 1.00000
  S12 S 0.52854 0.71602 0.68080 1.00000
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