Navigation

HEAS Data Platform · Materials Science Database

Li2B2PPd5

Alexandria ALEX

Alex-ID: agm005138053 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2B2PPd5
Alex-ID
agm005138053
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
261.80
ų
Cell a
3.0214
Å
Cell b
9.3085
Å
Cell c
9.3085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2B2PPd5
Li
4.00 · 20.0%
B
4.00 · 20.0%
P
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.4038
eV/atom
Corrected total energy
-105.1894
eV
Raw total energy
-105.1894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Li2PPd3 Li3(P3Pd10)2 B6P Li2BPd3

Computed at

2022-07-14 20:47:04.143283

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: agm005138053).

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 agm005138053
data_agm005138053
_cell_length_a     3.02142
_cell_length_b     9.30852
_cell_length_c     9.30852
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.80171
_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 0.00000 0.67394 0.17394 1.00000
  Li2 Li 0.00000 0.32606 0.82606 1.00000
  Li3 Li 0.00000 0.17394 0.32606 1.00000
  Li4 Li 0.00000 0.82606 0.67394 1.00000
  B1 B 0.00000 0.12614 0.62614 1.00000
  B2 B 0.00000 0.87386 0.37386 1.00000
  B3 B 0.00000 0.62614 0.87386 1.00000
  B4 B 0.00000 0.37386 0.12614 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.21272 0.07404 1.00000
  Pd2 Pd 0.50000 0.78728 0.92596 1.00000
  Pd3 Pd 0.50000 0.07404 0.78728 1.00000
  Pd4 Pd 0.50000 0.71272 0.42596 1.00000
  Pd5 Pd 0.50000 0.92596 0.21272 1.00000
  Pd6 Pd 0.50000 0.28728 0.57404 1.00000
  Pd7 Pd 0.50000 0.57404 0.71272 1.00000
  Pd8 Pd 0.50000 0.42596 0.28728 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
Get direct link