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Er8Zn3Se4S

Alexandria ALEX

Alex-ID: agm004720186 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er8Zn3Se4S
Alex-ID
agm004720186
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
374.80
ų
Cell a
7.9360
Å
Cell b
8.2592
Å
Cell c
7.9357
Å
α angle
118.71
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Zn3Se4S
Er
8.00 · 50.0%
Zn
3.00 · 18.8%
Se
4.00 · 25.0%
S
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-1.2194
eV/atom
Corrected total energy
-77.9371
eV
Raw total energy
-77.2736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.8836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Er2SeS Er2ZnSe

Computed at

2023-02-05 19:04:07.815154

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: agm004720186).

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 agm004720186
data_agm004720186
_cell_length_a     7.93602
_cell_length_b     8.25921
_cell_length_c     7.93569
_cell_angle_alpha  118.71036
_cell_angle_beta   120.00136
_cell_angle_gamma  90.00000
_cell_volume       374.79877
_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 0.24612 0.74333 0.99716 1.00000
  Er2 Er 0.24620 0.74336 0.49240 1.00000
  Er3 Er 0.24912 0.24742 0.49825 1.00000
  Er4 Er 0.75104 0.74333 0.99716 1.00000
  Er5 Er 0.24896 0.25667 0.00284 1.00000
  Er6 Er 0.75088 0.75258 0.50175 1.00000
  Er7 Er 0.75380 0.25664 0.50760 1.00000
  Er8 Er 0.75388 0.25667 0.00284 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Zn3 Zn 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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