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Er6AgSe3S2

Alexandria ALEX

Alex-ID: agm004635606 · Space group: C2/m (#12)

Basic Information

Formula
Er6AgSe3S2
Alex-ID
agm004635606
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.62
ų
Cell a
6.9324
Å
Cell b
6.9324
Å
Cell c
6.9515
Å
α angle
99.61
°
β angle
99.61
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6AgSe3S2
Er
6.00 · 50.0%
Ag
1.00 · 8.3%
Se
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-1.6462
eV/atom
Corrected total energy
-68.7098
eV
Raw total energy
-67.3829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

ErSe Er2SeS ErAg

Computed at

2022-06-29 22:07:53.410207

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: agm004635606).

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 agm004635606
data_agm004635606
_cell_length_a     6.93243
_cell_length_b     6.93243
_cell_length_c     6.95147
_cell_angle_alpha  99.60510
_cell_angle_beta   99.60510
_cell_angle_gamma  120.03534
_cell_volume       272.61895
_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 0.92187 0.57638 0.76092 1.00000
  Er2 Er 0.73499 0.73499 0.23797 1.00000
  Er3 Er 0.07813 0.42362 0.23908 1.00000
  Er4 Er 0.57638 0.92187 0.76092 1.00000
  Er5 Er 0.26501 0.26501 0.76203 1.00000
  Er6 Er 0.42362 0.07813 0.23908 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.16516 0.83484 0.50000 1.00000
  Se2 Se 0.83484 0.16516 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33409 0.66591 0.00000 1.00000
  S2 S 0.66591 0.33409 0.00000 1.00000
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