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Er8SiTe4Se3

Alexandria ALEX

Alex-ID: agm004716652 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er8SiTe4Se3
Alex-ID
agm004716652
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
417.42
ų
Cell a
8.3010
Å
Cell b
8.4791
Å
Cell c
8.3020
Å
α angle
119.32
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8SiTe4Se3
Er
8.00 · 50.0%
Si
1.00 · 6.3%
Te
4.00 · 25.0%
Se
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.4147
eV/atom
Corrected total energy
-87.5996
eV
Raw total energy
-87.5996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1127
eV
DOS at Fermi level
5.5002
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Er6SiTe3Se2 Er2TeSe

Computed at

2023-02-05 10:54:52.819513

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: agm004716652).

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 agm004716652
data_agm004716652
_cell_length_a     8.30101
_cell_length_b     8.47915
_cell_length_c     8.30198
_cell_angle_alpha  119.31919
_cell_angle_beta   119.99612
_cell_angle_gamma  90.00000
_cell_volume       417.41525
_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 0.23315 0.71480 0.98142 1.00000
  Er2 Er 0.23232 0.71403 0.46465 1.00000
  Er3 Er 0.26119 0.28372 0.52238 1.00000
  Er4 Er 0.74827 0.71480 0.98142 1.00000
  Er5 Er 0.25173 0.28520 0.01858 1.00000
  Er6 Er 0.73881 0.71628 0.47762 1.00000
  Er7 Er 0.76768 0.28597 0.53535 1.00000
  Er8 Er 0.76685 0.28520 0.01858 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
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