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Ba3(Li2Pd)2

Alexandria ALEX

Alex-ID: agm005659010 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(Li2Pd)2
Alex-ID
agm005659010
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.04
ų
Cell a
5.0818
Å
Cell b
6.4648
Å
Cell c
9.4165
Å
α angle
66.30
°
β angle
89.93
°
γ angle
66.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(Li2Pd)2
Ba
3.00 · 33.3%
Li
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.2333
eV/atom
Corrected total energy
-25.9087
eV
Raw total energy
-25.9087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
6.4353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_134_spg12

Decomposition

Li15Pd4 Ba3Pd Li

Computed at

2023-06-27 09:43:04.184430

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: agm005659010).

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 agm005659010
data_agm005659010
_cell_length_a     5.08180
_cell_length_b     6.46483
_cell_length_c     9.41650
_cell_angle_alpha  66.30249
_cell_angle_beta   89.92530
_cell_angle_gamma  66.90558
_cell_volume       256.04456
_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 0.60160 0.79724 0.37075 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.39840 0.20276 0.62925 1.00000
  Li1 Li 0.28949 0.42150 0.96763 1.00000
  Li2 Li 0.87823 0.24469 0.33161 1.00000
  Li3 Li 0.12177 0.75531 0.66839 1.00000
  Li4 Li 0.71051 0.57850 0.03237 1.00000
  Pd1 Pd 0.70831 0.58150 0.75371 1.00000
  Pd2 Pd 0.29169 0.41850 0.24629 1.00000
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