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Li(BPd2)2

Alexandria ALEX

Alex-ID: agm006043369 · Space group: Cmcm (#63)

Basic Information

Formula
Li(BPd2)2
Alex-ID
agm006043369
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
200.30
ų
Cell a
2.9003
Å
Cell b
4.5260
Å
Cell c
16.1081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(BPd2)2
Li
2.00 · 14.3%
B
4.00 · 28.6%
Pd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3131
eV/atom
Formation energy
-0.0219
eV/atom
Corrected total energy
-72.3865
eV
Raw total energy
-72.3865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
7.0491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2830_spg63

Decomposition

Li2BPd3 LiB3 BPd2

Computed at

2023-10-13 19:41:57

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: agm006043369).

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 agm006043369
data_agm006043369
_cell_length_a     2.90026
_cell_length_b     4.52595
_cell_length_c     16.10811
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.68734
_cell_volume       200.29546
_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
  Li1 Li 0.55271 0.10542 0.75000 1.00000
  Li2 Li 0.44729 0.89458 0.25000 1.00000
  B1 B 0.20658 0.41316 0.47846 1.00000
  B2 B 0.79342 0.58684 0.97846 1.00000
  B3 B 0.20658 0.41316 0.02154 1.00000
  B4 B 0.79342 0.58684 0.52154 1.00000
  Pd1 Pd 0.76215 0.52430 0.11519 1.00000
  Pd2 Pd 0.76215 0.52430 0.38481 1.00000
  Pd3 Pd 0.23785 0.47570 0.88481 1.00000
  Pd4 Pd 0.23785 0.47570 0.61519 1.00000
  Pd5 Pd 0.82404 0.64808 0.75000 1.00000
  Pd6 Pd 0.17596 0.35192 0.25000 1.00000
  Pd7 Pd 0.50000 0.00000 0.00000 1.00000
  Pd8 Pd 0.50000 0.00000 0.50000 1.00000
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