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YbPd2

Alexandria ALEX

Alex-ID: agm002234239 · Space group: Imma (#74)

Basic Information

Formula
YbPd2
Alex-ID
agm002234239
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
118.55
ų
Cell a
4.4554
Å
Cell b
5.6542
Å
Cell c
5.6542
Å
α angle
72.98
°
β angle
66.68
°
γ angle
66.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbPd2
Yb
2.00 · 33.3%
Pd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
-0.6500
eV/atom
Corrected total energy
-27.7231
eV
Raw total energy
-27.7231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0971
eV
DOS at Fermi level
3.5241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_57_spg74

Decomposition

YbPd2

Computed at

2018-06-29 03:28:48

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: agm002234239).

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 agm002234239
data_agm002234239
_cell_length_a     4.45542
_cell_length_b     5.65421
_cell_length_c     5.65420
_cell_angle_alpha  72.97833
_cell_angle_beta   66.68066
_cell_angle_gamma  66.68069
_cell_volume       118.54641
_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 0.54671 0.20357 0.70357 1.00000
  Yb2 Yb 0.45329 0.79643 0.29643 1.00000
  Pd1 Pd 0.16150 0.38080 0.29577 1.00000
  Pd2 Pd 0.83850 0.61920 0.70423 1.00000
  Pd3 Pd 0.16150 0.79577 0.88080 1.00000
  Pd4 Pd 0.83850 0.20423 0.11920 1.00000
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