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Er3S13

Alexandria ALEX

Alex-ID: agm007809386 · Space group: P1 (#1)

Basic Information

Formula
Er3S13
Alex-ID
agm007809386
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
363.41
ų
Cell a
5.2904
Å
Cell b
5.9239
Å
Cell c
11.9527
Å
α angle
97.38
°
β angle
94.18
°
γ angle
100.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3S13
Er
3.00 · 18.8%
S
13.00 · 81.3%

Energy & Stability

Energy above hull
0.1386
eV/atom
Formation energy
-1.3076
eV/atom
Corrected total energy
-88.2664
eV
Raw total energy
-79.6415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B13_9_spg38

Decomposition

ErS18 Er2S3

Computed at

2024-04-24 06:06:08.215178

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: agm007809386).

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 agm007809386
data_agm007809386
_cell_length_a     5.29041
_cell_length_b     5.92385
_cell_length_c     11.95270
_cell_angle_alpha  97.38460
_cell_angle_beta   94.18113
_cell_angle_gamma  100.55698
_cell_volume       363.40637
_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 0.05102 0.06285 0.67672 1.00000
  Er2 Er 0.67145 0.25219 0.00971 1.00000
  Er3 Er 0.95973 0.93629 0.32322 1.00000
  S1 S 0.02629 0.54246 0.75039 1.00000
  S2 S 0.66534 0.44142 0.80396 1.00000
  S3 S 0.57228 0.07109 0.76407 1.00000
  S4 S 0.15399 0.24962 0.92058 1.00000
  S5 S 0.85024 0.86882 0.07355 1.00000
  S6 S 0.17399 0.93209 0.98108 1.00000
  S7 S 0.90866 0.42007 0.22915 1.00000
  S8 S 0.50790 0.29994 0.22176 1.00000
  S9 S 0.44452 0.94126 0.24792 1.00000
  S10 S 0.81755 0.21917 0.49640 1.00000
  S11 S 0.20591 0.28256 0.49730 1.00000
  S12 S 0.80153 0.71049 0.50151 1.00000
  S13 S 0.18961 0.76969 0.50270 1.00000
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