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Li6Mg2Pd

Alexandria ALEX

Alex-ID: agm005690883 · Space group: Cmmm (#65)

Basic Information

Formula
Li6Mg2Pd
Alex-ID
agm005690883
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
160.79
ų
Cell a
4.0760
Å
Cell b
6.6491
Å
Cell c
6.6491
Å
α angle
63.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Mg2Pd
Li
6.00 · 66.7%
Mg
2.00 · 22.2%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.1150
eV/atom
Corrected total energy
-20.8997
eV
Raw total energy
-20.8997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
3.6774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_318_spg189

Decomposition

LiMg2Pd Li

Computed at

2023-07-08 12:55:08.263619

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: agm005690883).

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 agm005690883
data_agm005690883
_cell_length_a     4.07603
_cell_length_b     6.64908
_cell_length_c     6.64909
_cell_angle_alpha  63.16264
_cell_angle_beta   89.99991
_cell_angle_gamma  89.99991
_cell_volume       160.79349
_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 0.54755 0.16897 1.00000
  Li2 Li 1.00000 0.83103 0.45245 1.00000
  Li3 Li 1.00000 0.45245 0.83103 1.00000
  Li4 Li 0.50000 0.70519 0.29481 1.00000
  Li5 Li 0.00000 0.16897 0.54755 1.00000
  Li6 Li 0.50000 0.29481 0.70519 1.00000
  Mg1 Mg 0.50000 0.18177 0.18177 1.00000
  Mg2 Mg 0.50000 0.81823 0.81823 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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