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Li2Be2AgPd5

Alexandria ALEX

Alex-ID: agm005139705 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Be2AgPd5
Alex-ID
agm005139705
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
293.57
ų
Cell a
3.0266
Å
Cell b
9.8486
Å
Cell c
9.8486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Be2AgPd5
Li
4.00 · 20.0%
Be
4.00 · 20.0%
Ag
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.3794
eV/atom
Corrected total energy
-87.7789
eV
Raw total energy
-87.7789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Be3Pd5 LiBePd2 LiPd Ag

Computed at

2022-07-14 20:49:19.553556

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: agm005139705).

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 agm005139705
data_agm005139705
_cell_length_a     3.02660
_cell_length_b     9.84865
_cell_length_c     9.84865
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.56742
_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 0.67568 0.17568 1.00000
  Li2 Li 0.00000 0.32432 0.82432 1.00000
  Li3 Li 0.00000 0.17568 0.32432 1.00000
  Li4 Li 0.00000 0.82432 0.67568 1.00000
  Be1 Be 0.00000 0.12464 0.62464 1.00000
  Be2 Be 0.00000 0.87536 0.37536 1.00000
  Be3 Be 0.00000 0.62464 0.87536 1.00000
  Be4 Be 0.00000 0.37536 0.12464 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.21879 0.07014 1.00000
  Pd2 Pd 0.50000 0.78121 0.92986 1.00000
  Pd3 Pd 0.50000 0.07014 0.78121 1.00000
  Pd4 Pd 0.50000 0.71879 0.42986 1.00000
  Pd5 Pd 0.50000 0.92986 0.21879 1.00000
  Pd6 Pd 0.50000 0.28121 0.57014 1.00000
  Pd7 Pd 0.50000 0.57014 0.71879 1.00000
  Pd8 Pd 0.50000 0.42986 0.28121 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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