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HEAS Data Platform · Materials Science Database

Er4SiTe3

Alexandria ALEX

Alex-ID: agm003559614 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Er4SiTe3
Alex-ID
agm003559614
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
221.96
ų
Cell a
4.2359
Å
Cell b
7.4451
Å
Cell c
7.4451
Å
α angle
109.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4SiTe3
Er
4.00 · 50.0%
Si
1.00 · 12.5%
Te
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.2024
eV/atom
Corrected total energy
-42.7185
eV
Raw total energy
-42.7185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
3.5472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

Er6SiTe5 Er3SiTe2

Computed at

2022-03-23 02:50:37.754994

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: agm003559614).

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 agm003559614
data_agm003559614
_cell_length_a     4.23591
_cell_length_b     7.44506
_cell_length_c     7.44506
_cell_angle_alpha  109.02926
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.96118
_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 0.00000 0.21980 0.21980 1.00000
  Er2 Er 0.50000 0.76935 0.23065 1.00000
  Er3 Er 0.00000 0.78020 0.78020 1.00000
  Er4 Er 0.50000 0.23065 0.76935 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
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