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Er(PSe3)2

Alexandria ALEX

Alex-ID: agm003496355 · Space group: R3 (#146)

Basic Information

Formula
Er(PSe3)2
Alex-ID
agm003496355
Elements
3
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
284.42
ų
Cell a
6.6025
Å
Cell b
6.6025
Å
Cell c
8.4434
Å
α angle
66.98
°
β angle
66.98
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(PSe3)2
Er
1.00 · 11.1%
P
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.4794
eV/atom
Corrected total energy
-40.6409
eV
Raw total energy
-40.6409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3006
Total magnetisation
0.5618
μB

Additional Information

Prototype ID

AB2C6_114_spg146

Decomposition

ErPSe4 PSe Se

Computed at

2022-03-10 13:37:57.062832

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: agm003496355).

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 agm003496355
data_agm003496355
_cell_length_a     6.60248
_cell_length_b     6.60248
_cell_length_c     8.44335
_cell_angle_alpha  66.98408
_cell_angle_beta   66.98408
_cell_angle_gamma  60.00000
_cell_volume       284.42183
_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 0.33358 0.33358 0.99926 1.00000
  P1 P 0.71729 0.71729 0.84812 1.00000
  P2 P 0.61570 0.61570 0.15289 1.00000
  Se1 Se 0.73608 0.43493 0.75851 1.00000
  Se2 Se 0.07048 0.73608 0.75851 1.00000
  Se3 Se 0.43493 0.07048 0.75851 1.00000
  Se4 Se 0.27557 0.57113 0.24238 1.00000
  Se5 Se 0.91091 0.27557 0.24238 1.00000
  Se6 Se 0.57113 0.91091 0.24238 1.00000
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