Navigation

HEAS Data Platform · Materials Science Database

Li(Mg3Pd)2

Alexandria ALEX

Alex-ID: agm005703547 · Space group: P-3m1 (#164)

Basic Information

Formula
Li(Mg3Pd)2
Alex-ID
agm005703547
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
162.94
ų
Cell a
4.6651
Å
Cell b
4.6643
Å
Cell c
8.6472
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Mg3Pd)2
Li
1.00 · 11.1%
Mg
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.3809
eV/atom
Corrected total energy
-25.2948
eV
Raw total energy
-25.2948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_925_spg164

Decomposition

LiMg3Pd Mg3Pd

Computed at

2023-07-12 20:40:18.792265

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: agm005703547).

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 agm005703547
data_agm005703547
_cell_length_a     4.66506
_cell_length_b     4.66435
_cell_length_c     8.64722
_cell_angle_alpha  89.99650
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00506
_cell_volume       162.94199
_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 0.50000 1.00000
  Mg1 Mg 0.33337 0.66674 0.94306 1.00000
  Mg2 Mg 0.66663 0.33326 0.05694 1.00000
  Mg3 Mg 0.99987 0.99973 0.19085 1.00000
  Mg4 Mg 0.66667 0.33335 0.40261 1.00000
  Mg5 Mg 0.00013 0.00027 0.80915 1.00000
  Mg6 Mg 0.33333 0.66665 0.59739 1.00000
  Pd1 Pd 0.66673 0.33347 0.73153 1.00000
  Pd2 Pd 0.33327 0.66653 0.26847 1.00000
Get direct link