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Li(MnPd3)2

Alexandria ALEX

Alex-ID: agm005808914 · Space group: C2/c (#15)

Basic Information

Formula
Li(MnPd3)2
Alex-ID
agm005808914
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
272.75
ų
Cell a
4.7622
Å
Cell b
7.8016
Å
Cell c
7.8016
Å
α angle
71.59
°
β angle
84.03
°
γ angle
84.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(MnPd3)2
Li
2.00 · 11.1%
Mn
4.00 · 22.2%
Pd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.1914
eV/atom
Corrected total energy
-106.2654
eV
Raw total energy
-106.2654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1408
Total magnetisation
18.6697
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

LiMn2Pd5 MnPd3 LiPd

Computed at

2023-07-08 14:02:34.926158

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: agm005808914).

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 agm005808914
data_agm005808914
_cell_length_a     4.76215
_cell_length_b     7.80157
_cell_length_c     7.80157
_cell_angle_alpha  71.59445
_cell_angle_beta   84.03166
_cell_angle_gamma  84.03160
_cell_volume       272.74969
_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 0.25000 0.12430 0.87570 1.00000
  Li2 Li 0.75000 0.87570 0.12430 1.00000
  Mn1 Mn 0.42252 0.54498 0.79179 1.00000
  Mn2 Mn 0.07748 0.20821 0.45502 1.00000
  Mn3 Mn 0.57748 0.45502 0.20821 1.00000
  Mn4 Mn 0.92252 0.79179 0.54498 1.00000
  Pd1 Pd 0.48152 0.68458 0.43104 1.00000
  Pd2 Pd 0.01848 0.56896 0.31542 1.00000
  Pd3 Pd 0.51848 0.31542 0.56896 1.00000
  Pd4 Pd 0.98152 0.43104 0.68458 1.00000
  Pd5 Pd 0.63742 0.09564 0.34475 1.00000
  Pd6 Pd 0.86258 0.65525 0.90436 1.00000
  Pd7 Pd 0.36258 0.90436 0.65525 1.00000
  Pd8 Pd 0.13742 0.34475 0.09564 1.00000
  Pd9 Pd 0.32478 0.76448 0.01960 1.00000
  Pd10 Pd 0.17522 0.98040 0.23552 1.00000
  Pd11 Pd 0.67522 0.23552 0.98040 1.00000
  Pd12 Pd 0.82478 0.01960 0.76448 1.00000
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