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Li4Be2Pd5

Alexandria ALEX

Alex-ID: agm005673003 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Li4Be2Pd5
Alex-ID
agm005673003
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
284.42
ų
Cell a
2.8654
Å
Cell b
6.5680
Å
Cell c
15.1128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Be2Pd5
Li
8.00 · 36.4%
Be
4.00 · 18.2%
Pd
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.4967
eV/atom
Corrected total energy
-93.0722
eV
Raw total energy
-93.0722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
5.6783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_112_spg55

Decomposition

LiBePd2 Li2Pd

Computed at

2023-06-22 00:53:52.816256

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: agm005673003).

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 agm005673003
data_agm005673003
_cell_length_a     2.86536
_cell_length_b     6.56801
_cell_length_c     15.11281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.41805
_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 0.50000 0.29404 0.56338 1.00000
  Li2 Li 0.50000 0.70596 0.43662 1.00000
  Li3 Li 0.50000 0.79404 0.93662 1.00000
  Li4 Li 0.50000 0.20596 0.06338 1.00000
  Li5 Li 0.50000 0.43766 0.85643 1.00000
  Li6 Li 0.50000 0.56234 0.14357 1.00000
  Li7 Li 0.50000 0.93766 0.64357 1.00000
  Li8 Li 0.50000 0.06234 0.35643 1.00000
  Be1 Be 0.50000 0.44540 0.30245 1.00000
  Be2 Be 0.50000 0.55460 0.69755 1.00000
  Be3 Be 0.50000 0.94540 0.19755 1.00000
  Be4 Be 0.50000 0.05460 0.80245 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.22714 0.22143 1.00000
  Pd4 Pd 0.00000 0.77286 0.77857 1.00000
  Pd5 Pd 0.00000 0.72714 0.27857 1.00000
  Pd6 Pd 0.00000 0.27286 0.72143 1.00000
  Pd7 Pd 0.00000 0.38083 0.41544 1.00000
  Pd8 Pd 0.00000 0.61917 0.58456 1.00000
  Pd9 Pd 0.00000 0.88083 0.08456 1.00000
  Pd10 Pd 0.00000 0.11917 0.91544 1.00000
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