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Li2Mn2NiPdO8

Alexandria ALEX

Alex-ID: agm011209220 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Mn2NiPdO8
Alex-ID
agm011209220
Elements
5
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.03
ų
Cell a
5.9480
Å
Cell b
5.9480
Å
Cell c
6.0528
Å
α angle
59.47
°
β angle
120.53
°
γ angle
121.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mn2NiPdO8
Li
2.00 · 14.3%
Mn
2.00 · 14.3%
Ni
1.00 · 7.1%
Pd
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-1.6597
eV/atom
Corrected total energy
-96.0445
eV
Raw total energy
-84.9005
eV

Electronic Structure

Indirect band gap
0.4645
eV
Direct band gap
0.8167
eV
DOS at Fermi level
-0.0936
Total magnetisation
8.0001
μB

Additional Information

Prototype ID

ABC2D2E8_122_spg1

Decomposition

Li2NiPd3O8 Li2Mn3NiO8

Computed at

2025-01-26 05:20:43

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: agm011209220).

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 agm011209220
data_agm011209220
_cell_length_a     5.94804
_cell_length_b     5.94804
_cell_length_c     6.05275
_cell_angle_alpha  59.46707
_cell_angle_beta   120.53293
_cell_angle_gamma  121.01036
_cell_volume       149.02785
_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 0.88097 0.11903 0.60983 1.00000
  Li2 Li 0.11903 0.88097 0.39017 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  O1 O 0.25708 0.74292 0.22582 1.00000
  O2 O 0.74292 0.25708 0.77418 1.00000
  O3 O 0.25364 0.74636 0.79334 1.00000
  O4 O 0.74636 0.25364 0.20666 1.00000
  O5 O 0.71333 0.75428 0.23358 1.00000
  O6 O 0.24572 0.28667 0.23358 1.00000
  O7 O 0.28667 0.24572 0.76642 1.00000
  O8 O 0.75428 0.71333 0.76642 1.00000
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