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Er6PSe3S2

Alexandria ALEX

Alex-ID: agm033176304 · Space group: C2/m (#12)

Basic Information

Formula
Er6PSe3S2
Alex-ID
agm033176304
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.24
ų
Cell a
8.9310
Å
Cell b
8.9310
Å
Cell c
8.0020
Å
α angle
75.83
°
β angle
104.17
°
γ angle
154.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6PSe3S2
Er
6.00 · 50.0%
P
1.00 · 8.3%
Se
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.9309
eV/atom
Corrected total energy
-74.6847
eV
Raw total energy
-73.3578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.5365
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Er6P2Se3S Er2SeS

Computed at

2024-12-04 08:55:50

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: agm033176304).

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 agm033176304
data_agm033176304
_cell_length_a     8.93102
_cell_length_b     8.93102
_cell_length_c     8.00198
_cell_angle_alpha  75.82851
_cell_angle_beta   104.17149
_cell_angle_gamma  154.47281
_cell_volume       266.24497
_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 0.66000 0.34000 0.09714 1.00000
  Er2 Er 0.32752 0.67248 0.43197 1.00000
  Er3 Er 0.34000 0.66000 0.90286 1.00000
  Er4 Er 0.99482 0.00518 0.76513 1.00000
  Er5 Er 0.00518 0.99482 0.23487 1.00000
  Er6 Er 0.67248 0.32752 0.56803 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.16733 0.83267 0.83282 1.00000
  Se3 Se 0.83267 0.16733 0.16718 1.00000
  S1 S 0.16703 0.83297 0.33376 1.00000
  S2 S 0.83297 0.16703 0.66624 1.00000
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