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Li2Ag2BPd4

Alexandria ALEX

Alex-ID: agm004567862 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2Ag2BPd4
Alex-ID
agm004567862
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.80
ų
Cell a
5.7868
Å
Cell b
5.7868
Å
Cell c
5.7868
Å
α angle
87.45
°
β angle
121.49
°
γ angle
121.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ag2BPd4
Li
2.00 · 22.2%
Ag
2.00 · 22.2%
B
1.00 · 11.1%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.2616
eV/atom
Corrected total energy
-39.3336
eV
Raw total energy
-39.3336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Li2BPd6 Li2BPd3 Ag

Computed at

2022-06-19 15:27:44.814775

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: agm004567862).

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 agm004567862
data_agm004567862
_cell_length_a     5.78676
_cell_length_b     5.78676
_cell_length_c     5.78676
_cell_angle_alpha  87.44521
_cell_angle_beta   121.48581
_cell_angle_gamma  121.48581
_cell_volume       133.80069
_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 0.72746 0.72746 1.00000
  Li2 Li 1.00000 0.27254 0.27254 1.00000
  Ag1 Ag 0.50000 0.75000 0.25000 1.00000
  Ag2 Ag 0.50000 0.25000 0.75000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.74679 0.25321 1.00000
  Pd2 Pd 0.49357 0.74679 0.74679 1.00000
  Pd3 Pd 0.00000 0.25321 0.74679 1.00000
  Pd4 Pd 0.50643 0.25321 0.25321 1.00000
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