Navigation

HEAS Data Platform · Materials Science Database

Y(BPd)2

Alexandria ALEX

Alex-ID: agm002137263 · Space group: Fddd (#70)

Basic Information

Formula
Y(BPd)2
Alex-ID
agm002137263
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
151.27
ų
Cell a
5.8197
Å
Cell b
5.8196
Å
Cell c
5.8081
Å
α angle
109.22
°
β angle
109.22
°
γ angle
110.06
°

Composition

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

Energy & Stability

Energy above hull
0.3921
eV/atom
Formation energy
-0.3109
eV/atom
Corrected total energy
-63.5166
eV
Raw total energy
-63.5166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
5.0402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_143_spg70

Decomposition

YB4 BPd2 Y4BPd12

Computed at

2018-06-01 17:34:41

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: agm002137263).

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 agm002137263
data_agm002137263
_cell_length_a     5.81969
_cell_length_b     5.81957
_cell_length_c     5.80810
_cell_angle_alpha  109.21532
_cell_angle_beta   109.21612
_cell_angle_gamma  110.06208
_cell_volume       151.26928
_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
  Y1 Y 0.12501 0.87499 0.75000 1.00000
  Y2 Y 0.87499 0.12501 0.25000 1.00000
  B1 B 0.81313 0.18687 0.75000 1.00000
  B2 B 0.56311 0.43690 0.25000 1.00000
  B3 B 0.43689 0.56310 0.75000 1.00000
  B4 B 0.18687 0.81313 0.25000 1.00000
  Pd1 Pd 0.76652 0.51650 0.03302 1.00000
  Pd2 Pd 0.51650 0.76652 0.53303 1.00000
  Pd3 Pd 0.23348 0.48350 0.96698 1.00000
  Pd4 Pd 0.48350 0.23348 0.46697 1.00000
Get direct link