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Er8P4Se3Cl

Alexandria ALEX

Alex-ID: agm050689683 · Space group: R-3m (#166)

Basic Information

Formula
Er8P4Se3Cl
Alex-ID
agm050689683
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
362.99
ų
Cell a
8.0781
Å
Cell b
8.0781
Å
Cell c
8.0781
Å
α angle
58.85
°
β angle
58.85
°
γ angle
58.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8P4Se3Cl
Er
8.00 · 50.0%
P
4.00 · 25.0%
Se
3.00 · 18.8%
Cl
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-1.7356
eV/atom
Corrected total energy
-97.6368
eV
Raw total energy
-97.6368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Er2PSe Er3P2Se Er2PCl2 Er

Computed at

2025-02-28 15:25:03

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: agm050689683).

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 agm050689683
data_agm050689683
_cell_length_a     8.07806
_cell_length_b     8.07806
_cell_length_c     8.07806
_cell_angle_alpha  58.85374
_cell_angle_beta   58.85374
_cell_angle_gamma  58.85374
_cell_volume       362.98642
_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 0.76328 0.25294 0.76328 1.00000
  Er2 Er 0.76328 0.76328 0.25294 1.00000
  Er3 Er 0.74186 0.74186 0.74186 1.00000
  Er4 Er 0.25294 0.76328 0.76328 1.00000
  Er5 Er 0.74706 0.23672 0.23672 1.00000
  Er6 Er 0.25814 0.25814 0.25814 1.00000
  Er7 Er 0.23672 0.23672 0.74706 1.00000
  Er8 Er 0.23672 0.74706 0.23672 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  P4 P 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
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