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Er4ZnSeS2

Alexandria ALEX

Alex-ID: agm004820643 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Er4ZnSeS2
Alex-ID
agm004820643
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
176.75
ų
Cell a
3.8689
Å
Cell b
6.9372
Å
Cell c
6.9363
Å
α angle
71.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4ZnSeS2
Er
4.00 · 50.0%
Zn
1.00 · 12.5%
Se
1.00 · 12.5%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-1.6274
eV/atom
Corrected total energy
-44.2945
eV
Raw total energy
-42.9676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
2.7362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Er2SeS Er2ZnS

Computed at

2022-07-19 13:58:31.162727

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: agm004820643).

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 agm004820643
data_agm004820643
_cell_length_a     3.86885
_cell_length_b     6.93722
_cell_length_c     6.93632
_cell_angle_alpha  71.70373
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99969
_cell_volume       176.75311
_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 0.00000 0.76113 0.73929 1.00000
  Er2 Er 1.00000 0.23888 0.26071 1.00000
  Er3 Er 0.50000 0.75680 0.24973 1.00000
  Er4 Er 0.50000 0.24320 0.75027 1.00000
  Zn1 Zn 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.50000 0.50000 1.00000 1.00000
  S1 S 0.00000 0.00000 1.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
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