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Er4SiSe3

Alexandria ALEX

Alex-ID: agm002242511 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Er4SiSe3
Alex-ID
agm002242511
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.76
ų
Cell a
5.7227
Å
Cell b
5.7228
Å
Cell c
7.0423
Å
α angle
66.03
°
β angle
66.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4SiSe3
Si
1.00 · 12.5%
Se
3.00 · 37.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5596
eV/atom
Corrected total energy
-46.6230
eV
Raw total energy
-46.6230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1220
eV
DOS at Fermi level
2.1431
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

Er4SiSe3

Computed at

2023-03-26 21:05:23.830118

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: agm002242511).

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 agm002242511
data_agm002242511
_cell_length_a     5.72272
_cell_length_b     5.72277
_cell_length_c     7.04234
_cell_angle_alpha  66.02853
_cell_angle_beta   66.02727
_cell_angle_gamma  89.99983
_cell_volume       188.76291
_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
  Si1 Si 0.00265 0.00247 0.99726 1.00000
  Se1 Se 0.50265 0.50246 0.99727 1.00000
  Se2 Se 0.75264 0.25257 0.49725 1.00000
  Se3 Se 0.25269 0.75247 0.49725 1.00000
  Er1 Er 0.24305 0.24285 0.51648 1.00000
  Er2 Er 0.76232 0.76223 0.47795 1.00000
  Er3 Er 0.00262 0.50244 0.99733 1.00000
  Er4 Er 0.50262 0.00243 0.99733 1.00000
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