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HEAS Data Platform · Materials Science Database

Ba4Pr4Zn3PdO15

Alexandria ALEX

Alex-ID: agm010998629 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ba4Pr4Zn3PdO15
Alex-ID
agm010998629
Elements
5
Sites
54
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
847.47
ų
Cell a
11.9075
Å
Cell b
11.9075
Å
Cell c
6.9017
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Pr4Zn3PdO15
Ba
8.00 · 14.8%
Pr
8.00 · 14.8%
Zn
6.00 · 11.1%
Pd
2.00 · 3.7%
O
30.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7807
eV/atom
Corrected total energy
-370.6145
eV
Raw total energy
-349.5458
eV

Electronic Structure

Indirect band gap
1.8923
eV
Direct band gap
1.9044
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D4E15_0_spg186

Decomposition

Ba4Pr4Zn3PdO15

Computed at

2024-12-28 14:00:48

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: agm010998629).

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 agm010998629
data_agm010998629
_cell_length_a     11.90750
_cell_length_b     11.90750
_cell_length_c     6.90169
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       847.47486
_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 0.34740 0.17370 0.34135 1.00000
  Ba2 Ba 0.17370 0.82630 0.84135 1.00000
  Ba3 Ba 0.17370 0.34740 0.84135 1.00000
  Ba4 Ba 0.82630 0.65260 0.34135 1.00000
  Ba5 Ba 0.65260 0.82630 0.84135 1.00000
  Ba6 Ba 0.82630 0.17370 0.34135 1.00000
  Ba7 Ba 0.33333 0.66667 0.15913 1.00000
  Ba8 Ba 0.66667 0.33333 0.65913 1.00000
  Pr1 Pr 0.00000 0.00000 0.16112 1.00000
  Pr2 Pr 0.52375 0.04751 0.99923 1.00000
  Pr3 Pr 0.47625 0.52375 0.49923 1.00000
  Pr4 Pr 0.52375 0.47625 0.99923 1.00000
  Pr5 Pr 0.95249 0.47625 0.99923 1.00000
  Pr6 Pr 0.00000 0.00000 0.66112 1.00000
  Pr7 Pr 0.04751 0.52375 0.49923 1.00000
  Pr8 Pr 0.47625 0.95249 0.49923 1.00000
  Zn1 Zn 0.65704 0.82852 0.32537 1.00000
  Zn2 Zn 0.82852 0.17148 0.82537 1.00000
  Zn3 Zn 0.82852 0.65704 0.82537 1.00000
  Zn4 Zn 0.17148 0.34296 0.32537 1.00000
  Zn5 Zn 0.17148 0.82852 0.32537 1.00000
  Zn6 Zn 0.34296 0.17148 0.82537 1.00000
  Pd1 Pd 0.33333 0.66667 0.68381 1.00000
  Pd2 Pd 0.66667 0.33333 0.18381 1.00000
  O1 O 0.83185 0.91593 0.43069 1.00000
  O2 O 0.91593 0.08407 0.93069 1.00000
  O3 O 0.91593 0.83185 0.93069 1.00000
  O4 O 0.08407 0.16815 0.43069 1.00000
  O5 O 0.08407 0.91593 0.43069 1.00000
  O6 O 0.16815 0.08407 0.93069 1.00000
  O7 O 0.60539 0.94273 0.20007 1.00000
  O8 O 0.33734 0.39461 0.20007 1.00000
  O9 O 0.05727 0.66266 0.20007 1.00000
  O10 O 0.94273 0.33734 0.70007 1.00000
  O11 O 0.39461 0.05727 0.70007 1.00000
  O12 O 0.66266 0.60539 0.70007 1.00000
  O13 O 0.60539 0.66266 0.20007 1.00000
  O14 O 0.66266 0.05727 0.70007 1.00000
  O15 O 0.94273 0.60539 0.70007 1.00000
  O16 O 0.05727 0.39461 0.20007 1.00000
  O17 O 0.33734 0.94273 0.20007 1.00000
  O18 O 0.39461 0.33734 0.70007 1.00000
  O19 O 0.49713 0.74856 0.51106 1.00000
  O20 O 0.74856 0.25144 0.01106 1.00000
  O21 O 0.74856 0.49713 0.01106 1.00000
  O22 O 0.25144 0.50287 0.51106 1.00000
  O23 O 0.25144 0.74856 0.51106 1.00000
  O24 O 0.50287 0.25144 0.01106 1.00000
  O25 O 0.83182 0.41591 0.34350 1.00000
  O26 O 0.41591 0.58409 0.84350 1.00000
  O27 O 0.41591 0.83182 0.84350 1.00000
  O28 O 0.58409 0.16818 0.34350 1.00000
  O29 O 0.58409 0.41591 0.34350 1.00000
  O30 O 0.16818 0.58409 0.84350 1.00000
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