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Zn4BPd8

Alexandria ALEX

Alex-ID: agm098079892 · Space group: Pm (#6)

Basic Information

Formula
Zn4BPd8
Alex-ID
agm098079892
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
191.55
ų
Cell a
2.8832
Å
Cell b
8.4538
Å
Cell c
9.2438
Å
α angle
58.23
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4BPd8
Zn
4.00 · 30.8%
B
1.00 · 7.7%
Pd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-0.2941
eV/atom
Corrected total energy
-57.1561
eV
Raw total energy
-57.1561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

Zn2BPd6 ZnPd

Computed at

2025-06-02 11:00:54

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: agm098079892).

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 agm098079892
data_agm098079892
_cell_length_a     2.88316
_cell_length_b     8.45382
_cell_length_c     9.24377
_cell_angle_alpha  58.23184
_cell_angle_beta   89.99709
_cell_angle_gamma  90.00915
_cell_volume       191.55126
_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 0.84632 0.96795 0.92265 1.00000
  Zn2 Zn 0.84637 0.54184 0.02014 1.00000
  Zn3 Zn 0.34652 0.50360 0.50109 1.00000
  Zn4 Zn 0.84655 0.01041 0.49459 1.00000
  B1 B 0.34579 0.00636 0.11393 1.00000
  Pd1 Pd 0.84591 0.17393 0.14883 1.00000
  Pd2 Pd 0.34596 0.71815 0.16136 1.00000
  Pd3 Pd 0.84608 0.59652 0.69325 1.00000
  Pd4 Pd 0.84604 0.21471 0.61462 1.00000
  Pd5 Pd 0.34606 0.84764 0.38172 1.00000
  Pd6 Pd 0.34612 0.33449 0.30860 1.00000
  Pd7 Pd 0.34601 0.25702 0.85999 1.00000
  Pd8 Pd 0.34626 0.82740 0.77923 1.00000
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