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Er6CuSe2S3

Alexandria ALEX

Alex-ID: agm004635497 · Space group: C2/m (#12)

Basic Information

Formula
Er6CuSe2S3
Alex-ID
agm004635497
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.42
ų
Cell a
6.8605
Å
Cell b
6.8605
Å
Cell c
6.8107
Å
α angle
99.71
°
β angle
99.71
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6CuSe2S3
Er
6.00 · 50.0%
Cu
1.00 · 8.3%
Se
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-1.7504
eV/atom
Corrected total energy
-71.9052
eV
Raw total energy
-69.9148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4263
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Er2SeS Er2CuS

Computed at

2022-06-29 22:43:41.375327

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: agm004635497).

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 agm004635497
data_agm004635497
_cell_length_a     6.86052
_cell_length_b     6.86052
_cell_length_c     6.81069
_cell_angle_alpha  99.71165
_cell_angle_beta   99.71165
_cell_angle_gamma  119.97347
_cell_volume       261.41756
_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 0.91637 0.59377 0.74578 1.00000
  Er2 Er 0.76503 0.76503 0.25909 1.00000
  Er3 Er 0.08363 0.40623 0.25422 1.00000
  Er4 Er 0.59377 0.91637 0.74578 1.00000
  Er5 Er 0.23497 0.23497 0.74091 1.00000
  Er6 Er 0.40623 0.08363 0.25422 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33525 0.66475 0.00000 1.00000
  Se2 Se 0.66475 0.33525 0.00000 1.00000
  S1 S 0.17422 0.82578 0.50000 1.00000
  S2 S 0.82578 0.17422 0.50000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
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