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Er6Si2Te3Se

Alexandria ALEX

Alex-ID: agm004598527 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er6Si2Te3Se
Alex-ID
agm004598527
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.16
ų
Cell a
4.1676
Å
Cell b
8.5124
Å
Cell c
9.4767
Å
α angle
104.38
°
β angle
102.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Si2Te3Se
Er
6.00 · 50.0%
Si
2.00 · 16.7%
Te
3.00 · 25.0%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-1.2544
eV/atom
Corrected total energy
-66.1912
eV
Raw total energy
-66.1912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0420
eV
DOS at Fermi level
4.1835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Er6Si2Te3Se

Computed at

2022-06-29 17:24:17.747703

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: agm004598527).

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 agm004598527
data_agm004598527
_cell_length_a     4.16764
_cell_length_b     8.51236
_cell_length_c     9.47670
_cell_angle_alpha  104.38172
_cell_angle_beta   102.70248
_cell_angle_gamma  90.00000
_cell_volume       317.16210
_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 0.33493 0.89029 0.66985 1.00000
  Er2 Er 0.67415 0.56402 0.34829 1.00000
  Er3 Er 0.66507 0.10971 0.33015 1.00000
  Er4 Er 0.01251 0.24256 0.02502 1.00000
  Er5 Er 0.98749 0.75744 0.97498 1.00000
  Er6 Er 0.32585 0.43598 0.65171 1.00000
  Si1 Si 0.83288 0.66755 0.66576 1.00000
  Si2 Si 0.16712 0.33245 0.33424 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83735 0.16583 0.67470 1.00000
  Te3 Te 0.16265 0.83417 0.32530 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
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