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Er3AlSi3

Alexandria ALEX

Alex-ID: agm046004264 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Er3AlSi3
Alex-ID
agm046004264
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
282.82
ų
Cell a
5.5730
Å
Cell b
5.5730
Å
Cell c
13.3267
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3AlSi3
Er
6.00 · 42.9%
Al
2.00 · 14.3%
Si
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7500
eV/atom
Corrected total energy
-77.9064
eV
Raw total energy
-77.9064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
7.1113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_63_spg63

Decomposition

Er3AlSi3

Computed at

2024-11-03 08:15:01.878801

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: agm046004264).

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 agm046004264
data_agm046004264
_cell_length_a     5.57296
_cell_length_b     5.57296
_cell_length_c     13.32675
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.89766
_cell_volume       282.81926
_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 0.29871 0.70129 0.39857 1.00000
  Er2 Er 0.70129 0.29871 0.60143 1.00000
  Er3 Er 0.29871 0.70129 0.10143 1.00000
  Er4 Er 0.70129 0.29871 0.89857 1.00000
  Er5 Er 0.01072 0.98928 0.25000 1.00000
  Er6 Er 0.98928 0.01072 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.58916 0.41084 0.39678 1.00000
  Si2 Si 0.41084 0.58916 0.60322 1.00000
  Si3 Si 0.58916 0.41084 0.10322 1.00000
  Si4 Si 0.41084 0.58916 0.89678 1.00000
  Si5 Si 0.72928 0.27072 0.25000 1.00000
  Si6 Si 0.27072 0.72928 0.75000 1.00000
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