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Er3SiTe2

Alexandria ALEX

Alex-ID: agm005642660 · Space group: C2/m (#12)

Basic Information

Formula
Er3SiTe2
Alex-ID
agm005642660
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.10
ų
Cell a
7.3439
Å
Cell b
7.3439
Å
Cell c
7.4360
Å
α angle
99.44
°
β angle
99.44
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3SiTe2
Er
6.00 · 50.0%
Si
2.00 · 16.7%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.1875
eV/atom
Corrected total energy
-65.0393
eV
Raw total energy
-65.0393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
2.8030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

Er3SiTe2

Computed at

2023-08-25 00:21:53.713722

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: agm005642660).

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 agm005642660
data_agm005642660
_cell_length_a     7.34391
_cell_length_b     7.34391
_cell_length_c     7.43595
_cell_angle_alpha  99.44410
_cell_angle_beta   99.44415
_cell_angle_gamma  119.99394
_cell_volume       328.10284
_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 0.61678 0.95011 0.78127 1.00000
  Er2 Er 0.04989 0.38322 0.21873 1.00000
  Er3 Er 0.90213 0.59122 0.77514 1.00000
  Er4 Er 0.25789 0.23546 0.77513 1.00000
  Er5 Er 0.40878 0.09787 0.22486 1.00000
  Er6 Er 0.76454 0.74211 0.22486 1.00000
  Si1 Si 0.00139 0.99861 1.00000 1.00000
  Si2 Si 0.66528 0.33472 1.00000 1.00000
  Te1 Te 0.83333 0.16666 0.50000 1.00000
  Te2 Te 0.33333 0.66666 0.00000 1.00000
  Te3 Te 0.17428 0.82572 0.50000 1.00000
  Te4 Te 0.49239 0.50761 0.50000 1.00000
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