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Er8Ga3Se4S

Alexandria ALEX

Alex-ID: agm004720145 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er8Ga3Se4S
Alex-ID
agm004720145
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
379.58
ų
Cell a
7.9908
Å
Cell b
8.2707
Å
Cell c
7.9904
Å
α angle
118.88
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Ga3Se4S
Er
8.00 · 50.0%
Ga
3.00 · 18.8%
Se
4.00 · 25.0%
S
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-1.3665
eV/atom
Corrected total energy
-85.5448
eV
Raw total energy
-84.8813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2830
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Er4GaS3 Er4GaSe3 Er2GaSe

Computed at

2023-02-05 18:32:54.637061

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: agm004720145).

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 agm004720145
data_agm004720145
_cell_length_a     7.99077
_cell_length_b     8.27066
_cell_length_c     7.99041
_cell_angle_alpha  118.88335
_cell_angle_beta   120.00150
_cell_angle_gamma  90.00000
_cell_volume       379.57784
_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 0.24589 0.73996 0.99408 1.00000
  Er2 Er 0.24601 0.74007 0.49202 1.00000
  Er3 Er 0.24997 0.24991 0.49994 1.00000
  Er4 Er 0.74819 0.73996 0.99408 1.00000
  Er5 Er 0.25181 0.26004 0.00592 1.00000
  Er6 Er 0.75003 0.75009 0.50006 1.00000
  Er7 Er 0.75399 0.25993 0.50798 1.00000
  Er8 Er 0.75411 0.26004 0.00592 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
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