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Ba2Zn5Pd

Alexandria ALEX

Alex-ID: agm005993541 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2Zn5Pd
Alex-ID
agm005993541
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
385.14
ų
Cell a
4.7997
Å
Cell b
8.8661
Å
Cell c
9.4014
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Zn5Pd
Ba
4.00 · 25.0%
Zn
10.00 · 62.5%
Pd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.2618
eV/atom
Corrected total energy
-35.0477
eV
Raw total energy
-35.0477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
9.5630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

BaZn5 BaZnPd BaZn2

Computed at

2023-09-06 06:55:52

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: agm005993541).

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 agm005993541
data_agm005993541
_cell_length_a     4.79975
_cell_length_b     8.86606
_cell_length_c     9.40138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.70479
_cell_volume       385.13960
_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
  Ba1 Ba 0.79876 0.59753 0.75000 1.00000
  Ba2 Ba 0.20124 0.40247 0.25000 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ba4 Ba 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.18716 0.37431 0.88846 1.00000
  Zn2 Zn 0.81284 0.62569 0.11154 1.00000
  Zn3 Zn 0.18716 0.37431 0.61154 1.00000
  Zn4 Zn 0.81284 0.62569 0.38846 1.00000
  Zn5 Zn 0.34596 0.69192 0.98687 1.00000
  Zn6 Zn 0.65404 0.30808 0.01313 1.00000
  Zn7 Zn 0.34596 0.69192 0.51313 1.00000
  Zn8 Zn 0.65404 0.30808 0.48687 1.00000
  Zn9 Zn 0.58900 0.17800 0.75000 1.00000
  Zn10 Zn 0.41100 0.82200 0.25000 1.00000
  Pd1 Pd 0.43462 0.86924 0.75000 1.00000
  Pd2 Pd 0.56538 0.13076 0.25000 1.00000
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