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Er3Si5

Alexandria ALEX

Alex-ID: agm005535148 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula
Er3Si5
Alex-ID
agm005535148
Elements
2
Sites
16
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
311.75
ų
Cell a
5.5915
Å
Cell b
7.2141
Å
Cell c
8.8375
Å
α angle
82.96
°
β angle
71.56
°
γ angle
67.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Si5
Er
6.00 · 37.5%
Si
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6584
eV/atom
Corrected total energy
-92.1424
eV
Raw total energy
-92.1424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.6325
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A3B5_393_spg43

Decomposition

Er3Si5

Computed at

2023-05-28 01:29:30.827218

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: agm005535148).

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 agm005535148
data_agm005535148
_cell_length_a     5.59146
_cell_length_b     7.21406
_cell_length_c     8.83752
_cell_angle_alpha  82.95798
_cell_angle_beta   71.55780
_cell_angle_gamma  67.19853
_cell_volume       311.74567
_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 0.97096 0.38640 0.66220 1.00000
  Er2 Er 0.64264 0.38640 0.33780 1.00000
  Er3 Er 0.88316 0.88640 0.83780 1.00000
  Er4 Er 0.23044 0.88640 0.16220 1.00000
  Er5 Er 0.55179 0.89642 0.50000 1.00000
  Er6 Er 0.30179 0.39642 0.00000 1.00000
  Si1 Si 0.48356 0.72222 0.82875 1.00000
  Si2 Si 0.79422 0.72222 0.17125 1.00000
  Si3 Si 0.56231 0.22222 0.67125 1.00000
  Si4 Si 0.21547 0.22222 0.32875 1.00000
  Si5 Si 0.67087 0.07845 0.14664 1.00000
  Si6 Si 0.25069 0.07845 0.85336 1.00000
  Si7 Si 0.06750 0.57845 0.35336 1.00000
  Si8 Si 0.35405 0.57845 0.64664 1.00000
  Si9 Si 0.99378 0.01245 0.50000 1.00000
  Si10 Si 0.74378 0.51245 1.00000 1.00000
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