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Er5SeS5

Alexandria ALEX

Alex-ID: agm006056830 · Space group: C2/m (#12)

Basic Information

Formula
Er5SeS5
Alex-ID
agm006056830
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.13
ų
Cell a
5.5032
Å
Cell b
6.7292
Å
Cell c
7.7907
Å
α angle
106.55
°
β angle
90.00
°
γ angle
114.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5SeS5
Er
5.00 · 45.5%
Se
1.00 · 9.1%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-2.2885
eV/atom
Corrected total energy
-72.1158
eV
Raw total energy
-68.7985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_95_spg12

Decomposition

Er5Se6 Er5S6

Computed at

2023-08-07 14:20:26.703361

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: agm006056830).

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 agm006056830
data_agm006056830
_cell_length_a     5.50322
_cell_length_b     6.72923
_cell_length_c     7.79073
_cell_angle_alpha  106.55067
_cell_angle_beta   90.00000
_cell_angle_gamma  114.13604
_cell_volume       250.13155
_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 0.83653 0.67305 0.17921 1.00000
  Er2 Er 0.83174 0.66348 0.65576 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.16826 0.33652 0.34424 1.00000
  Er5 Er 0.16347 0.32695 0.82079 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.66516 0.33032 0.33247 1.00000
  S2 S 0.67154 0.34308 0.84004 1.00000
  S3 S 0.00000 0.00000 0.50000 1.00000
  S4 S 0.32846 0.65692 0.15996 1.00000
  S5 S 0.33484 0.66968 0.66753 1.00000
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