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BaZn3Pd

Alexandria ALEX

Alex-ID: agm005808266 · Space group: Cmcm (#63)

Basic Information

Formula
BaZn3Pd
Alex-ID
agm005808266
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
218.14
ų
Cell a
5.6155
Å
Cell b
6.4987
Å
Cell c
6.8037
Å
α angle
118.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZn3Pd
Ba
2.00 · 20.0%
Zn
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.3271
eV/atom
Corrected total energy
-25.1713
eV
Raw total energy
-25.1713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
4.4413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

BaZnPd BaZn5 BaZn3Pd2

Computed at

2023-07-06 05:47:04.571846

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: agm005808266).

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 agm005808266
data_agm005808266
_cell_length_a     5.61550
_cell_length_b     6.49870
_cell_length_c     6.80367
_cell_angle_alpha  118.52802
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.14314
_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 0.25000 0.38785 0.77569 1.00000
  Ba2 Ba 0.75000 0.61215 0.22431 1.00000
  Zn1 Zn 0.25000 0.80524 0.61049 1.00000
  Zn2 Zn 0.75000 0.19476 0.38951 1.00000
  Zn3 Zn 0.25000 0.35650 0.28032 1.00000
  Zn4 Zn 0.75000 0.64350 0.71968 1.00000
  Zn5 Zn 0.25000 0.92382 0.28032 1.00000
  Zn6 Zn 0.75000 0.07618 0.71968 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
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