Yb3(Si3Pd10)2

Alexandria ALEX

Alex-ID: agm003238541 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Yb3(Si3Pd10)2

Alex-ID

agm003238541

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

468.14

Å³

Cell a

8.7156

Cell b

8.7156

Cell c

8.7156

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Yb3(Si3Pd10)2

3.00 · 10.3%

6.00 · 20.7%

20.00 · 69.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.7519

eV/atom

Corrected total energy

-162.7790

Raw total energy

-162.7790

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0357

DOS at Fermi level

65.7189

Total magnetisation

1.0968

μB

Additional Information

Prototype ID

A3B6C20_0_spg225

Decomposition

Yb3(Si3Pd10)2

Computed at

2021-12-15 01:25:42.910013

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: agm003238541).

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 agm003238541
data_agm003238541
_cell_length_a     8.71558
_cell_length_b     8.71558
_cell_length_c     8.71558
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       468.13836
_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
  Yb1 Yb 0.25000 0.25000 0.25000 1.00000
  Yb2 Yb 0.75000 0.75000 0.75000 1.00000
  Yb3 Yb 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.73223 0.26777 0.26777 1.00000
  Si2 Si 0.26777 0.73223 0.73223 1.00000
  Si3 Si 0.26777 0.73223 0.26777 1.00000
  Si4 Si 0.73223 0.26777 0.73223 1.00000
  Si5 Si 0.26777 0.26777 0.73223 1.00000
  Si6 Si 0.73223 0.73223 0.26777 1.00000
  Pd1 Pd 0.38454 0.38454 0.38454 1.00000
  Pd2 Pd 0.61546 0.61546 0.61546 1.00000
  Pd3 Pd 0.38454 0.38454 0.84638 1.00000
  Pd4 Pd 0.38454 0.84638 0.38454 1.00000
  Pd5 Pd 0.61546 0.61546 0.15362 1.00000
  Pd6 Pd 0.61546 0.15362 0.61546 1.00000
  Pd7 Pd 0.84638 0.38454 0.38454 1.00000
  Pd8 Pd 0.15362 0.61546 0.61546 1.00000
  Pd9 Pd 0.34515 0.00000 0.00000 1.00000
  Pd10 Pd 0.65485 0.00000 0.00000 1.00000
  Pd11 Pd 0.00000 0.34515 0.65485 1.00000
  Pd12 Pd 0.00000 0.65485 0.34515 1.00000
  Pd13 Pd 0.00000 0.34515 0.00000 1.00000
  Pd14 Pd 0.65485 0.00000 0.34515 1.00000
  Pd15 Pd 0.00000 0.65485 0.00000 1.00000
  Pd16 Pd 0.34515 0.00000 0.65485 1.00000
  Pd17 Pd 0.00000 0.00000 0.34515 1.00000
  Pd18 Pd 0.00000 0.00000 0.65485 1.00000
  Pd19 Pd 0.65485 0.34515 0.00000 1.00000
  Pd20 Pd 0.34515 0.65485 0.00000 1.00000

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