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Er2AlSi3

Alexandria ALEX

Alex-ID: agm034601554 · Space group: Fmmm (#69)

Basic Information

Formula
Er2AlSi3
Alex-ID
agm034601554
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
230.11
ų
Cell a
5.7179
Å
Cell b
5.7179
Å
Cell c
8.1619
Å
α angle
68.46
°
β angle
111.54
°
γ angle
93.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2AlSi3
Er
4.00 · 33.3%
Al
2.00 · 16.7%
Si
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
-0.5104
eV/atom
Corrected total energy
-64.4051
eV
Raw total energy
-64.4051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
5.7664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1899_spg71

Decomposition

Er3Si5 Er2Al3Si2 Si

Computed at

2025-04-13 12:41:52

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: agm034601554).

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 agm034601554
data_agm034601554
_cell_length_a     5.71789
_cell_length_b     5.71789
_cell_length_c     8.16193
_cell_angle_alpha  68.46205
_cell_angle_beta   111.53795
_cell_angle_gamma  93.66652
_cell_volume       230.10928
_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 0.75026 0.75026 0.00000 1.00000
  Er2 Er 0.75399 0.75399 0.50000 1.00000
  Er3 Er 0.24974 0.24974 0.00000 1.00000
  Er4 Er 0.24601 0.24601 0.50000 1.00000
  Al1 Al 0.33457 0.66543 0.16881 1.00000
  Al2 Al 0.66543 0.33457 0.83119 1.00000
  Si1 Si 0.16399 0.83601 0.33264 1.00000
  Si2 Si 0.33325 0.66675 0.66759 1.00000
  Si3 Si 0.83601 0.16399 0.66736 1.00000
  Si4 Si 0.66675 0.33325 0.33241 1.00000
  Si5 Si 0.83538 0.16462 0.17045 1.00000
  Si6 Si 0.16462 0.83538 0.82955 1.00000
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