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ErAl3Si

Alexandria ALEX

Alex-ID: agm032505131 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
ErAl3Si
Alex-ID
agm032505131
Elements
3
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
368.12
ų
Cell a
9.6703
Å
Cell b
9.6703
Å
Cell c
3.9366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAl3Si
Er
4.00 · 20.0%
Al
12.00 · 60.0%
Si
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-0.3038
eV/atom
Corrected total energy
-90.9652
eV
Raw total energy
-90.9652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_10370_spg127

Decomposition

Er2Al3Si2 Al

Computed at

2024-11-03 07:46:20.736301

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: agm032505131).

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 agm032505131
data_agm032505131
_cell_length_a     9.67027
_cell_length_b     9.67027
_cell_length_c     3.93657
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.12493
_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 0.83110 0.33110 0.00000 1.00000
  Er2 Er 0.16890 0.66890 0.00000 1.00000
  Er3 Er 0.66890 0.83110 0.00000 1.00000
  Er4 Er 0.33110 0.16890 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.93867 0.80274 0.50000 1.00000
  Al4 Al 0.06133 0.19726 0.50000 1.00000
  Al5 Al 0.19726 0.93867 0.50000 1.00000
  Al6 Al 0.56133 0.30274 0.50000 1.00000
  Al7 Al 0.80274 0.06133 0.50000 1.00000
  Al8 Al 0.43867 0.69726 0.50000 1.00000
  Al9 Al 0.30274 0.43867 0.50000 1.00000
  Al10 Al 0.69726 0.56133 0.50000 1.00000
  Al11 Al 0.00000 0.50000 0.50000 1.00000
  Al12 Al 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.37093 0.87093 0.00000 1.00000
  Si2 Si 0.62907 0.12907 0.00000 1.00000
  Si3 Si 0.12907 0.37093 0.00000 1.00000
  Si4 Si 0.87093 0.62907 0.00000 1.00000
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