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Li7(CuPd)2

Alexandria ALEX

Alex-ID: agm005570099 · Space group: C2/m (#12)

Basic Information

Formula
Li7(CuPd)2
Alex-ID
agm005570099
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.51
ų
Cell a
4.3413
Å
Cell b
6.3245
Å
Cell c
6.3245
Å
α angle
89.12
°
β angle
75.47
°
γ angle
75.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7(CuPd)2
Li
7.00 · 63.6%
Cu
2.00 · 18.2%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.1247
eV/atom
Corrected total energy
-33.4737
eV
Raw total energy
-33.4737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_242_spg12

Decomposition

Li15Pd4 Li6Cu7 Li2Pd

Computed at

2023-06-04 17:53:31.359159

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: agm005570099).

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 agm005570099
data_agm005570099
_cell_length_a     4.34129
_cell_length_b     6.32446
_cell_length_c     6.32446
_cell_angle_alpha  89.11927
_cell_angle_beta   75.46928
_cell_angle_gamma  75.46928
_cell_volume       162.50541
_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 0.18778 0.58989 0.05124 1.00000
  Li2 Li 0.81222 0.94876 0.41011 1.00000
  Li3 Li 0.81222 0.41011 0.94876 1.00000
  Li4 Li 0.18778 0.05124 0.58989 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  Li6 Li 0.20656 0.59011 0.59011 1.00000
  Li7 Li 0.79344 0.40989 0.40989 1.00000
  Cu1 Cu 0.50000 0.76993 0.23007 1.00000
  Cu2 Cu 0.50000 0.23007 0.76993 1.00000
  Pd1 Pd 0.37639 0.18841 0.18841 1.00000
  Pd2 Pd 0.62361 0.81159 0.81159 1.00000
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