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Zn2BPd4

Alexandria ALEX

Alex-ID: agm096080321 · Space group: P1 (#1)

Basic Information

Formula
Zn2BPd4
Alex-ID
agm096080321
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
99.96
ų
Cell a
4.0376
Å
Cell b
3.7568
Å
Cell c
6.6796
Å
α angle
85.99
°
β angle
81.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2BPd4
Zn
2.00 · 28.6%
B
1.00 · 14.3%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-0.3150
eV/atom
Corrected total energy
-32.2101
eV
Raw total energy
-32.2101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

BPd2 ZnPd

Computed at

2025-04-10 14:16:37

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: agm096080321).

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 agm096080321
data_agm096080321
_cell_length_a     4.03755
_cell_length_b     3.75675
_cell_length_c     6.67959
_cell_angle_alpha  85.98719
_cell_angle_beta   81.53584
_cell_angle_gamma  90.00190
_cell_volume       99.96185
_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
  Zn1 Zn 0.89160 0.88673 0.87824 1.00000
  Zn2 Zn 0.49133 0.92019 0.54997 1.00000
  B1 B 0.09058 0.47445 0.12530 1.00000
  Pd1 Pd 0.40013 0.38580 0.86279 1.00000
  Pd2 Pd 0.07303 0.95810 0.25551 1.00000
  Pd3 Pd 0.97972 0.41506 0.57529 1.00000
  Pd4 Pd 0.57362 0.45967 0.25290 1.00000
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