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Yb(BPd)2

Alexandria ALEX

Alex-ID: agm002199728 · Space group: C2/c (#15)

Basic Information

Formula
Yb(BPd)2
Alex-ID
agm002199728
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
148.31
ų
Cell a
6.4415
Å
Cell b
6.4415
Å
Cell c
5.8843
Å
α angle
105.98
°
β angle
105.98
°
γ angle
128.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb(BPd)2
B
4.00 · 40.0%
Yb
2.00 · 20.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3929
eV/atom
Formation energy
-0.2886
eV/atom
Corrected total energy
-53.4191
eV
Raw total energy
-53.4191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1213
eV
DOS at Fermi level
2.0126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_14_spg70

Decomposition

YbB6 YbB4 Yb2BPd6

Computed at

2018-07-09 06:26:36

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: agm002199728).

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 agm002199728
data_agm002199728
_cell_length_a     6.44152
_cell_length_b     6.44152
_cell_length_c     5.88426
_cell_angle_alpha  105.98061
_cell_angle_beta   105.98061
_cell_angle_gamma  128.37026
_cell_volume       148.31114
_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
  B1 B 0.88237 0.11763 0.50000 1.00000
  B2 B 0.59424 0.40576 0.50000 1.00000
  B3 B 0.65576 0.34424 1.00000 1.00000
  B4 B 0.36763 0.63237 0.00000 1.00000
  Yb1 Yb 0.26662 0.73338 0.50000 1.00000
  Yb2 Yb 0.98338 0.01662 0.00000 1.00000
  Pd1 Pd 0.57076 0.10432 0.19165 1.00000
  Pd2 Pd 0.89568 0.42924 0.80835 1.00000
  Pd3 Pd 0.35432 0.32076 0.69165 1.00000
  Pd4 Pd 0.67924 0.64568 0.30835 1.00000
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