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LiBe3Pd4

Alexandria ALEX

Alex-ID: agm077685259 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LiBe3Pd4
Alex-ID
agm077685259
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
95.69
ų
Cell a
2.8074
Å
Cell b
2.8074
Å
Cell c
12.1409
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBe3Pd4
Li
1.00 · 12.5%
Be
3.00 · 37.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.5671
eV/atom
Corrected total energy
-38.4006
eV
Raw total energy
-38.4006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

LiBe2Pd3 LiBe5Pd6

Computed at

2025-01-09 16:59:25

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: agm077685259).

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 agm077685259
data_agm077685259
_cell_length_a     2.80738
_cell_length_b     2.80738
_cell_length_c     12.14093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       95.68763
_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 0.00000 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.25676 1.00000
  Be2 Be 0.00000 0.00000 0.74324 1.00000
  Be3 Be 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.14715 1.00000
  Pd2 Pd 0.50000 0.50000 0.85285 1.00000
  Pd3 Pd 0.50000 0.50000 0.38197 1.00000
  Pd4 Pd 0.50000 0.50000 0.61803 1.00000
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