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Yb(BPd)2

Alexandria ALEX

Alex-ID: agm002199729 · Space group: Fddd (#70)

Basic Information

Formula
Yb(BPd)2
Alex-ID
agm002199729
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
153.19
ų
Cell a
5.7872
Å
Cell b
5.7870
Å
Cell c
5.9210
Å
α angle
106.77
°
β angle
106.77
°
γ angle
114.22
°

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
0.4051
eV/atom
Formation energy
-0.2764
eV/atom
Corrected total energy
-53.2972
eV
Raw total energy
-53.2972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1091
eV
DOS at Fermi level
5.0483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_14_spg70

Decomposition

YbB6 YbB4 Yb2BPd6

Computed at

2018-07-09 06:16:24

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: agm002199729).

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 agm002199729
data_agm002199729
_cell_length_a     5.78721
_cell_length_b     5.78696
_cell_length_c     5.92096
_cell_angle_alpha  106.76955
_cell_angle_beta   106.77102
_cell_angle_gamma  114.22301
_cell_volume       153.19404
_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 0.80068 0.19933 0.75000 1.00000
  B2 B 0.55100 0.44901 0.25000 1.00000
  B3 B 0.44900 0.55099 0.75000 1.00000
  B4 B 0.19932 0.80067 0.25000 1.00000
  Yb1 Yb 0.12504 0.87497 0.75001 1.00000
  Yb2 Yb 0.87496 0.12503 0.24999 1.00000
  Pd1 Pd 0.76316 0.51319 0.02649 1.00000
  Pd2 Pd 0.51318 0.76315 0.52648 1.00000
  Pd3 Pd 0.23684 0.48681 0.97351 1.00000
  Pd4 Pd 0.48682 0.23685 0.47352 1.00000
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