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ErInSi3

Alexandria ALEX

Alex-ID: agm002318445 · Space group: Fmm2 (#42)

Basic Information

Formula
ErInSi3
Alex-ID
agm002318445
Elements
3
Sites
5
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
102.17
ų
Cell a
4.8769
Å
Cell b
4.8769
Å
Cell c
5.3553
Å
α angle
110.97
°
β angle
110.97
°
γ angle
102.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErInSi3
Si
3.00 · 60.0%
In
1.00 · 20.0%
Er
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3930
eV/atom
Formation energy
0.0419
eV/atom
Corrected total energy
-23.3923
eV
Raw total energy
-23.3923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0908
eV
DOS at Fermi level
2.6799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5317_spg42

Decomposition

Er3Si5 Si In

Computed at

2023-03-26 20:05:27.417896

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: agm002318445).

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 agm002318445
data_agm002318445
_cell_length_a     4.87693
_cell_length_b     4.87693
_cell_length_c     5.35525
_cell_angle_alpha  110.97355
_cell_angle_beta   110.97355
_cell_angle_gamma  102.32940
_cell_volume       102.17177
_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 0.78893 0.28889 0.57786 1.00000
  Si2 Si 0.28889 0.78893 0.57786 1.00000
  Si3 Si 0.34966 0.34966 0.69935 1.00000
  In1 In 0.64400 0.64400 0.28798 1.00000
  Er1 Er 0.01802 0.01802 0.03594 1.00000
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