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Yb3Pd7Pt2

Alexandria ALEX

Alex-ID: agm101709643 · Space group: R-3m (#166)

Basic Information

Formula
Yb3Pd7Pt2
Alex-ID
agm101709643
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.81
ų
Cell a
9.3844
Å
Cell b
9.3844
Å
Cell c
9.3844
Å
α angle
33.47
°
β angle
33.47
°
γ angle
33.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3Pd7Pt2
Yb
3.00 · 25.0%
Pd
7.00 · 58.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.6028
eV/atom
Corrected total energy
-60.3376
eV
Raw total energy
-60.3376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
57.4453
Total magnetisation
1.0645
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

YbPd4 YbPd3 YbPt2

Computed at

2025-05-17 09:24:07

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: agm101709643).

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 agm101709643
data_agm101709643
_cell_length_a     9.38440
_cell_length_b     9.38440
_cell_length_c     9.38440
_cell_angle_alpha  33.46507
_cell_angle_beta   33.46507
_cell_angle_gamma  33.46507
_cell_volume       223.80775
_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 0.00000 0.00000 0.00000 1.00000
  Yb2 Yb 0.85962 0.85962 0.85962 1.00000
  Yb3 Yb 0.14038 0.14038 0.14038 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.41428 0.41428 0.91838 1.00000
  Pd3 Pd 0.91838 0.41428 0.41428 1.00000
  Pd4 Pd 0.41428 0.91838 0.41428 1.00000
  Pd5 Pd 0.58572 0.58572 0.08162 1.00000
  Pd6 Pd 0.58572 0.08162 0.58572 1.00000
  Pd7 Pd 0.08162 0.58572 0.58572 1.00000
  Pt1 Pt 0.66718 0.66718 0.66718 1.00000
  Pt2 Pt 0.33282 0.33282 0.33282 1.00000
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