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ErS2

Alexandria ALEX

Alex-ID: agm005266173 · Space group: P2_1/c (#14)

Basic Information

Formula
ErS2
Alex-ID
agm005266173
Elements
2
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
236.47
ų
Cell a
3.8660
Å
Cell b
7.7915
Å
Cell c
7.8506
Å
α angle
89.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErS2
Er
4.00 · 33.3%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-2.1427
eV/atom
Corrected total energy
-76.9834
eV
Raw total energy
-71.6757
eV

Electronic Structure

Indirect band gap
0.5098
eV
Direct band gap
1.1567
eV
DOS at Fermi level
0.1651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_367_spg14

Decomposition

ErS18 Er2S3

Computed at

2022-12-12 10:05:01.637095

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: agm005266173).

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 agm005266173
data_agm005266173
_cell_length_a     3.86601
_cell_length_b     7.79145
_cell_length_c     7.85056
_cell_angle_alpha  89.83356
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.47224
_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 0.28647 0.62876 0.72506 1.00000
  Er2 Er 0.78647 0.87124 0.27494 1.00000
  Er3 Er 0.71353 0.37124 0.27494 1.00000
  Er4 Er 0.21353 0.12876 0.72506 1.00000
  S1 S 0.26090 0.62555 0.36934 1.00000
  S2 S 0.76090 0.87445 0.63066 1.00000
  S3 S 0.73910 0.37445 0.63066 1.00000
  S4 S 0.23910 0.12555 0.36934 1.00000
  S5 S 0.83484 0.61247 0.99671 1.00000
  S6 S 0.33484 0.88753 0.00329 1.00000
  S7 S 0.16516 0.38753 0.00329 1.00000
  S8 S 0.66516 0.11247 0.99671 1.00000
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