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Er2Al8Si2Pd5

Alexandria ALEX

Alex-ID: agm009257580 · Space group: Cmmm (#65)

Basic Information

Formula
Er2Al8Si2Pd5
Alex-ID
agm009257580
Elements
4
Sites
17
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
307.07
ų
Cell a
17.9893
Å
Cell b
17.9893
Å
Cell c
4.1226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Al8Si2Pd5
Er
2.00 · 11.8%
Al
8.00 · 47.1%
Si
2.00 · 11.8%
Pd
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.7124
eV/atom
Corrected total energy
-88.0107
eV
Raw total energy
-88.0107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
12.0863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5D8_8_spg65

Decomposition

Al3Pd2 Er2Si3Pd Er4(Al8Pd3)3 AlPd

Computed at

2024-05-03 12:50:19.600052

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: agm009257580).

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 agm009257580
data_agm009257580
_cell_length_a     17.98933
_cell_length_b     17.98933
_cell_length_c     4.12263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.69324
_cell_volume       307.07373
_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 0.20316 0.79684 0.50000 1.00000
  Er2 Er 0.79684 0.20316 0.50000 1.00000
  Al1 Al 0.12679 0.87321 0.00000 1.00000
  Al2 Al 0.87321 0.12679 0.00000 1.00000
  Al3 Al 0.37421 0.62579 0.50000 1.00000
  Al4 Al 0.62579 0.37421 0.50000 1.00000
  Al5 Al 0.45755 0.54245 0.50000 1.00000
  Al6 Al 0.54245 0.45755 0.50000 1.00000
  Al7 Al 0.04192 0.95808 0.00000 1.00000
  Al8 Al 0.95808 0.04192 0.00000 1.00000
  Si1 Si 0.26654 0.73346 0.00000 1.00000
  Si2 Si 0.73346 0.26654 0.00000 1.00000
  Pd1 Pd 0.33257 0.66743 0.00000 1.00000
  Pd2 Pd 0.66743 0.33257 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.08441 0.91559 0.50000 1.00000
  Pd5 Pd 0.91559 0.08441 0.50000 1.00000
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