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HEAS Data Platform · Materials Science Database

Ba3LiPdPtO9

Alexandria ALEX

Alex-ID: agm011024398 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ba3LiPdPtO9
Alex-ID
agm011024398
Elements
5
Sites
30
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
431.92
ų
Cell a
5.8683
Å
Cell b
5.8683
Å
Cell c
14.4827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3LiPdPtO9
Ba
6.00 · 20.0%
Li
2.00 · 6.7%
Pd
2.00 · 6.7%
Pt
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-1.9421
eV/atom
Corrected total energy
-185.4359
eV
Raw total energy
-172.7946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
16.3929
Total magnetisation
5.4468
μB

Additional Information

Prototype ID

ABCD3E9_15_spg186

Decomposition

Ba3LiPt2O9 BaO4 Li2PdO3 Ba3LiPtO6 BaPdO3

Computed at

2025-01-21 03:48:54

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: agm011024398).

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 agm011024398
data_agm011024398
_cell_length_a     5.86832
_cell_length_b     5.86832
_cell_length_c     14.48268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       431.92300
_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 0.00000 0.00000 0.74487 1.00000
  Ba2 Ba 0.00000 0.00000 0.24487 1.00000
  Ba3 Ba 0.66667 0.33333 0.41969 1.00000
  Ba4 Ba 0.33333 0.66667 0.58661 1.00000
  Ba5 Ba 0.33333 0.66667 0.91969 1.00000
  Ba6 Ba 0.66667 0.33333 0.08661 1.00000
  Li1 Li 0.00000 0.00000 0.50028 1.00000
  Li2 Li 0.00000 0.00000 0.00028 1.00000
  Pd1 Pd 0.66667 0.33333 0.65359 1.00000
  Pd2 Pd 0.33333 0.66667 0.15359 1.00000
  Pt1 Pt 0.33333 0.66667 0.34536 1.00000
  Pt2 Pt 0.66667 0.33333 0.84536 1.00000
  O1 O 0.51590 0.03180 0.75175 1.00000
  O2 O 0.51590 0.48410 0.75175 1.00000
  O3 O 0.96820 0.48410 0.75175 1.00000
  O4 O 0.48410 0.96820 0.25175 1.00000
  O5 O 0.48410 0.51590 0.25175 1.00000
  O6 O 0.03180 0.51590 0.25175 1.00000
  O7 O 0.82813 0.65626 0.91694 1.00000
  O8 O 0.82813 0.17187 0.91694 1.00000
  O9 O 0.34374 0.17187 0.91694 1.00000
  O10 O 0.17082 0.34164 0.08129 1.00000
  O11 O 0.17082 0.82918 0.08129 1.00000
  O12 O 0.65836 0.82918 0.08129 1.00000
  O13 O 0.17187 0.34374 0.41694 1.00000
  O14 O 0.17187 0.82813 0.41694 1.00000
  O15 O 0.65626 0.82813 0.41694 1.00000
  O16 O 0.82918 0.65836 0.58129 1.00000
  O17 O 0.82918 0.17082 0.58129 1.00000
  O18 O 0.34164 0.17082 0.58129 1.00000
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