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Ba2Th(Zn3Pd2)3

Alexandria ALEX

Alex-ID: agm020428367 · Space group: P6/mmm (#191)

Basic Information

Formula
Ba2Th(Zn3Pd2)3
Alex-ID
agm020428367
Elements
4
Sites
18
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
354.67
ų
Cell a
9.5382
Å
Cell b
9.5382
Å
Cell c
4.5016
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Th(Zn3Pd2)3
Ba
2.00 · 11.1%
Th
1.00 · 5.6%
Zn
9.00 · 50.0%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.5039
eV/atom
Corrected total energy
-62.9985
eV
Raw total energy
-62.9985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D9_1_spg191

Decomposition

BaZn3Pd2 ThZn3Pd2

Computed at

2025-02-06 20:14:32

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: agm020428367).

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 agm020428367
data_agm020428367
_cell_length_a     9.53816
_cell_length_b     9.53816
_cell_length_c     4.50163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       354.67378
_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 0.33333 0.66667 0.50000 1.00000
  Ba2 Ba 0.66667 0.33333 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.72281 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.72281 0.50000 1.00000
  Zn3 Zn 0.27719 0.27719 0.50000 1.00000
  Zn4 Zn 0.27719 0.00000 0.50000 1.00000
  Zn5 Zn 0.00000 0.27719 0.50000 1.00000
  Zn6 Zn 0.72281 0.72281 0.50000 1.00000
  Zn7 Zn 0.00000 0.50000 0.00000 1.00000
  Zn8 Zn 0.50000 0.50000 0.00000 1.00000
  Zn9 Zn 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.82196 0.17804 0.00000 1.00000
  Pd2 Pd 0.82196 0.64393 0.00000 1.00000
  Pd3 Pd 0.35607 0.17804 0.00000 1.00000
  Pd4 Pd 0.17804 0.82196 0.00000 1.00000
  Pd5 Pd 0.64393 0.82196 0.00000 1.00000
  Pd6 Pd 0.17804 0.35607 0.00000 1.00000
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