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LiMg2Pd3

Alexandria ALEX

Alex-ID: agm035201852 · Space group: Cmmm (#65)

Basic Information

Formula
LiMg2Pd3
Alex-ID
agm035201852
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
91.38
ų
Cell a
6.9187
Å
Cell b
6.9187
Å
Cell c
3.1525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg2Pd3
Li
1.00 · 16.7%
Mg
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.6528
eV/atom
Corrected total energy
-24.5980
eV
Raw total energy
-24.5980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4640_spg44

Decomposition

LiMgPd2 MgPd

Computed at

2025-04-15 06:36:02

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: agm035201852).

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 agm035201852
data_agm035201852
_cell_length_a     6.91872
_cell_length_b     6.91872
_cell_length_c     3.15248
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.73205
_cell_volume       91.37964
_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 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.16514 0.83486 0.50000 1.00000
  Mg2 Mg 0.83486 0.16514 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.66360 0.33640 0.00000 1.00000
  Pd3 Pd 0.33640 0.66360 0.00000 1.00000
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