Navigation

HEAS Data Platform · Materials Science Database

Er4Si2I3

Alexandria ALEX

Alex-ID: agm005692799 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Er4Si2I3
Alex-ID
agm005692799
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
288.02
ų
Cell a
4.1838
Å
Cell b
4.1838
Å
Cell c
19.0016
Å
α angle
90.01
°
β angle
89.99
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Si2I3
Er
4.00 · 44.4%
Si
2.00 · 22.2%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-1.0050
eV/atom
Corrected total energy
-42.7930
eV
Raw total energy
-42.7930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.8357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Er2SiI2 Er4SiI6 Er5Si3

Computed at

2023-06-30 21:31:13.646158

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: agm005692799).

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 agm005692799
data_agm005692799
_cell_length_a     4.18381
_cell_length_b     4.18381
_cell_length_c     19.00159
_cell_angle_alpha  90.00698
_cell_angle_beta   89.99300
_cell_angle_gamma  120.00936
_cell_volume       288.02013
_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 0.33364 0.66636 0.88048 1.00000
  Er2 Er 0.99957 0.00043 0.27342 1.00000
  Er3 Er 0.00043 0.99957 0.72658 1.00000
  Er4 Er 0.66636 0.33364 0.11952 1.00000
  Si1 Si 0.66706 0.33294 0.80770 1.00000
  Si2 Si 0.33294 0.66706 0.19230 1.00000
  I1 I 0.66609 0.33391 0.37849 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.33391 0.66609 0.62151 1.00000
Get direct link