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ErAgSeS

Alexandria ALEX

Alex-ID: agm005191663 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ErAgSeS
Alex-ID
agm005191663
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.46
ų
Cell a
4.3941
Å
Cell b
4.3941
Å
Cell c
11.3773
Å
α angle
78.87
°
β angle
78.87
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAgSeS
Er
2.00 · 25.0%
Ag
2.00 · 25.0%
Se
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-1.3921
eV/atom
Corrected total energy
-41.2009
eV
Raw total energy
-39.8739
eV

Electronic Structure

Indirect band gap
1.5024
eV
Direct band gap
1.5258
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1545_spg166

Decomposition

Er2SeS2 Ag2Se

Computed at

2022-07-11 14:53:50.293005

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: agm005191663).

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 agm005191663
data_agm005191663
_cell_length_a     4.39413
_cell_length_b     4.39413
_cell_length_c     11.37732
_cell_angle_alpha  78.86572
_cell_angle_beta   78.86572
_cell_angle_gamma  60.00000
_cell_volume       185.45623
_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 0.61257 0.61257 0.16229 1.00000
  Er2 Er 0.38743 0.38743 0.83771 1.00000
  Ag1 Ag 0.80915 0.80915 0.57255 1.00000
  Ag2 Ag 0.19085 0.19085 0.42745 1.00000
  Se1 Se 0.10759 0.10759 0.67723 1.00000
  Se2 Se 0.89241 0.89241 0.32277 1.00000
  S1 S 0.69686 0.69686 0.90941 1.00000
  S2 S 0.30314 0.30314 0.09059 1.00000
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