Navigation

HEAS Data Platform · Materials Science Database

Li7MgPd4

Alexandria ALEX

Alex-ID: agm003667550 · Space group: C2/m (#12)

Basic Information

Formula
Li7MgPd4
Alex-ID
agm003667550
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.94
ų
Cell a
4.5736
Å
Cell b
7.0500
Å
Cell c
6.8651
Å
α angle
65.93
°
β angle
70.54
°
γ angle
71.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7MgPd4
Li
7.00 · 58.3%
Mg
1.00 · 8.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2103
eV/atom
Formation energy
-0.2130
eV/atom
Corrected total energy
-38.3185
eV
Raw total energy
-38.3185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Li2MgPd Li2Pd MgPd

Computed at

2022-04-20 10:13:29.607571

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: agm003667550).

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 agm003667550
data_agm003667550
_cell_length_a     4.57365
_cell_length_b     7.04997
_cell_length_c     6.86508
_cell_angle_alpha  65.93038
_cell_angle_beta   70.54237
_cell_angle_gamma  71.07238
_cell_volume       185.94330
_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 0.79812 0.88092 0.52284 1.00000
  Li2 Li 0.20188 0.11908 0.47716 1.00000
  Li3 Li 0.07887 0.56599 0.27627 1.00000
  Li4 Li 0.92113 0.43401 0.72373 1.00000
  Li5 Li 0.27166 0.69091 0.76578 1.00000
  Li6 Li 0.50000 0.00000 0.00000 1.00000
  Li7 Li 0.72834 0.30909 0.23422 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.54599 0.27965 0.62837 1.00000
  Pd2 Pd 0.45401 0.72035 0.37163 1.00000
  Pd3 Pd 0.68582 0.66542 0.96293 1.00000
  Pd4 Pd 0.31418 0.33458 0.03707 1.00000
Get direct link