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Er8Sb5Te3

Alexandria ALEX

Alex-ID: agm009407196 · Space group: R-3m (#166)

Basic Information

Formula
Er8Sb5Te3
Alex-ID
agm009407196
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
463.44
ų
Cell a
8.6856
Å
Cell b
8.6856
Å
Cell c
8.6856
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Sb5Te3
Er
8.00 · 50.0%
Sb
5.00 · 31.3%
Te
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.1870
eV/atom
Corrected total energy
-85.5318
eV
Raw total energy
-85.5318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

Er2SbTe Er3Sb2Te

Computed at

2024-05-03 09:23:39.004440

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: agm009407196).

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 agm009407196
data_agm009407196
_cell_length_a     8.68565
_cell_length_b     8.68565
_cell_length_c     8.68565
_cell_angle_alpha  60.01021
_cell_angle_beta   60.01021
_cell_angle_gamma  60.01021
_cell_volume       463.43890
_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 0.74294 0.24999 0.24999 1.00000
  Er2 Er 0.24999 0.74294 0.24999 1.00000
  Er3 Er 0.24999 0.24999 0.74294 1.00000
  Er4 Er 0.74615 0.74615 0.74615 1.00000
  Er5 Er 0.25706 0.75001 0.75001 1.00000
  Er6 Er 0.75001 0.25706 0.75001 1.00000
  Er7 Er 0.75001 0.75001 0.25706 1.00000
  Er8 Er 0.25385 0.25385 0.25385 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  Sb4 Sb 0.50000 0.50000 0.00000 1.00000
  Sb5 Sb 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
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