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Er8PSe4S3

Alexandria ALEX

Alex-ID: agm004720344 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er8PSe4S3
Alex-ID
agm004720344
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
354.09
ų
Cell a
7.8885
Å
Cell b
7.9944
Å
Cell c
7.8889
Å
α angle
119.57
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8PSe4S3
Er
8.00 · 50.0%
P
1.00 · 6.3%
Se
4.00 · 25.0%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.9506
eV/atom
Corrected total energy
-99.4666
eV
Raw total energy
-97.4762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Er6P2Se3S Er2SeS

Computed at

2023-02-05 06:26:15.896023

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: agm004720344).

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 agm004720344
data_agm004720344
_cell_length_a     7.88854
_cell_length_b     7.99436
_cell_length_c     7.88887
_cell_angle_alpha  119.56540
_cell_angle_beta   119.99864
_cell_angle_gamma  90.00000
_cell_volume       354.08747
_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 0.23946 0.72298 0.98352 1.00000
  Er2 Er 0.23948 0.72302 0.47896 1.00000
  Er3 Er 0.25915 0.27741 0.51829 1.00000
  Er4 Er 0.74406 0.72298 0.98352 1.00000
  Er5 Er 0.25594 0.27702 0.01648 1.00000
  Er6 Er 0.74085 0.72259 0.48171 1.00000
  Er7 Er 0.76052 0.27698 0.52104 1.00000
  Er8 Er 0.76054 0.27702 0.01648 1.00000
  P1 P 0.00000 0.50000 0.00000 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 0.50000 0.50000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
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