Er3(SiPd3)2

Alexandria ALEX

Alex-ID: agm005622158 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula

Er3(SiPd3)2

Alex-ID

agm005622158

Elements

Sites

Space group

Im-3m (#229)

Crystal system

cubic

Volume

405.73

Å³

Cell a

8.0777

Cell b

8.0777

Cell c

8.0777

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er3(SiPd3)2

6.00 · 27.3%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.1186

eV/atom

Formation energy

-0.8624

eV/atom

Corrected total energy

-130.3555

Raw total energy

-130.3555

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

5.4869

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6_6_spg229

Decomposition

ErSiPd2 Er3SiPd5 Er8SiPd24

Computed at

2023-06-12 23:08:23.681820

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: agm005622158).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005622158
data_agm005622158
_cell_length_a     8.07766
_cell_length_b     8.07766
_cell_length_c     8.07766
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       405.72721
_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 0.71263 1.00000 0.71263 1.00000
  Er2 Er 0.28737 0.00000 0.28737 1.00000
  Er3 Er 0.00000 0.28737 0.28737 1.00000
  Er4 Er 1.00000 0.71263 0.71263 1.00000
  Er5 Er 0.28737 0.28737 0.00000 1.00000
  Er6 Er 0.71263 0.71263 1.00000 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  Si4 Si 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.67758 0.35515 0.67758 1.00000
  Pd2 Pd 0.67758 1.00000 0.32242 1.00000
  Pd3 Pd 0.32242 0.00000 0.67758 1.00000
  Pd4 Pd 0.32242 0.64485 0.32242 1.00000
  Pd5 Pd 1.00000 0.67758 0.32242 1.00000
  Pd6 Pd 0.64485 0.32242 0.32242 1.00000
  Pd7 Pd 0.35515 0.67758 0.67758 1.00000
  Pd8 Pd 0.00000 0.32242 0.67758 1.00000
  Pd9 Pd 0.32242 0.67758 1.00000 1.00000
  Pd10 Pd 0.67758 0.67758 0.35515 1.00000
  Pd11 Pd 0.32242 0.32242 0.64485 1.00000
  Pd12 Pd 0.67758 0.32242 0.00000 1.00000

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