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Ba6LiPd3

Alexandria ALEX

Alex-ID: agm005991063 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ba6LiPd3
Alex-ID
agm005991063
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
842.61
ų
Cell a
4.5921
Å
Cell b
11.8519
Å
Cell c
16.5081
Å
α angle
110.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6LiPd3
Ba
12.00 · 60.0%
Li
2.00 · 10.0%
Pd
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.3225
eV/atom
Corrected total energy
-64.5073
eV
Raw total energy
-64.5073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
13.4705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_323_spg11

Decomposition

Ba2Pd Li2Pd Ba3Pd

Computed at

2023-09-17 10:00:54

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: agm005991063).

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 agm005991063
data_agm005991063
_cell_length_a     4.59211
_cell_length_b     11.85191
_cell_length_c     16.50811
_cell_angle_alpha  110.30719
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       842.61453
_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 0.75000 0.52510 0.61318 1.00000
  Ba2 Ba 0.25000 0.47490 0.38682 1.00000
  Ba3 Ba 0.75000 0.82841 0.08590 1.00000
  Ba4 Ba 0.25000 0.17159 0.91410 1.00000
  Ba5 Ba 0.75000 0.44504 0.09068 1.00000
  Ba6 Ba 0.25000 0.55496 0.90932 1.00000
  Ba7 Ba 0.75000 0.72865 0.31062 1.00000
  Ba8 Ba 0.25000 0.27135 0.68938 1.00000
  Ba9 Ba 0.75000 0.14517 0.43151 1.00000
  Ba10 Ba 0.25000 0.85483 0.56849 1.00000
  Ba11 Ba 0.75000 0.84559 0.83728 1.00000
  Ba12 Ba 0.25000 0.15441 0.16272 1.00000
  Li1 Li 0.75000 0.08952 0.73928 1.00000
  Li2 Li 0.25000 0.91048 0.26072 1.00000
  Pd1 Pd 0.75000 0.33249 0.85025 1.00000
  Pd2 Pd 0.25000 0.66751 0.14975 1.00000
  Pd3 Pd 0.75000 0.66401 0.48063 1.00000
  Pd4 Pd 0.25000 0.33599 0.51937 1.00000
  Pd5 Pd 0.75000 0.07961 0.02185 1.00000
  Pd6 Pd 0.25000 0.92039 0.97815 1.00000
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