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Er8As5Se3

Alexandria ALEX

Alex-ID: agm009059138 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er8As5Se3
Alex-ID
agm009059138
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
381.05
ų
Cell a
8.1394
Å
Cell b
8.1394
Å
Cell c
8.1394
Å
α angle
59.97
°
β angle
59.97
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8As5Se3
Er
8.00 · 50.0%
As
5.00 · 31.3%
Se
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.6521
eV/atom
Corrected total energy
-96.6557
eV
Raw total energy
-96.6557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Er2AsSe Er3As2Se

Computed at

2024-04-06 15:20:41

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: agm009059138).

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 agm009059138
data_agm009059138
_cell_length_a     8.13939
_cell_length_b     8.13939
_cell_length_c     8.13939
_cell_angle_alpha  59.97116
_cell_angle_beta   59.97116
_cell_angle_gamma  59.97116
_cell_volume       381.04549
_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 0.74271 0.24997 0.24997 1.00000
  Er2 Er 0.24997 0.74271 0.24997 1.00000
  Er3 Er 0.24997 0.24997 0.74271 1.00000
  Er4 Er 0.74601 0.74601 0.74601 1.00000
  Er5 Er 0.25729 0.75003 0.75003 1.00000
  Er6 Er 0.75003 0.25729 0.75003 1.00000
  Er7 Er 0.75003 0.75003 0.25729 1.00000
  Er8 Er 0.25399 0.25399 0.25399 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  As4 As 0.50000 0.50000 0.00000 1.00000
  As5 As 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  Se3 Se 0.00000 0.50000 0.00000 1.00000
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