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ZrBPd2

Alexandria ALEX

Alex-ID: agm002794792 · Space group: I-42d (#122)

Basic Information

Formula
ZrBPd2
Alex-ID
agm002794792
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
147.98
ų
Cell a
4.9093
Å
Cell b
4.9093
Å
Cell c
7.0533
Å
α angle
69.63
°
β angle
69.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBPd2
B
2.00 · 25.0%
Zr
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.9018
eV/atom
Formation energy
0.0921
eV/atom
Corrected total energy
-50.4860
eV
Raw total energy
-50.4860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

ZrPd3 BPd2 ZrB2

Computed at

2016-12-27 17:05:44

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: agm002794792).

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 agm002794792
data_agm002794792
_cell_length_a     4.90929
_cell_length_b     4.90929
_cell_length_c     7.05328
_cell_angle_alpha  69.63406
_cell_angle_beta   69.63406
_cell_angle_gamma  90.00000
_cell_volume       147.97812
_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 0.50000 0.50000 0.00000 1.00000
  B2 B 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
  Pd1 Pd 0.51294 0.12500 0.25000 1.00000
  Pd2 Pd 0.23706 0.62500 0.25000 1.00000
  Pd3 Pd 0.37500 0.48706 0.75000 1.00000
  Pd4 Pd 0.87500 0.76294 0.75000 1.00000
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