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Li4NiPd(RhO4)2

Alexandria ALEX

Alex-ID: agm010301980 · Space group: Cm (#8)

Basic Information

Formula
Li4NiPd(RhO4)2
Alex-ID
agm010301980
Elements
5
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
155.73
ų
Cell a
5.1084
Å
Cell b
5.1084
Å
Cell c
10.6114
Å
α angle
80.01
°
β angle
99.99
°
γ angle
145.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4NiPd(RhO4)2
Li
4.00 · 25.0%
Ni
1.00 · 6.3%
Pd
1.00 · 6.3%
Rh
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-1.4928
eV/atom
Corrected total energy
-96.8848
eV
Raw total energy
-89.1025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1958
eV
DOS at Fermi level
5.4509
Total magnetisation
2.1008
μB

Additional Information

Prototype ID

ABC2D4E8_3_spg8

Decomposition

Li3NiPdRhO6 Li2RhO3 Li3Ni(RhO3)2 PdO

Computed at

2025-03-16 07:07:27

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: agm010301980).

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 agm010301980
data_agm010301980
_cell_length_a     5.10844
_cell_length_b     5.10844
_cell_length_c     10.61144
_cell_angle_alpha  80.00697
_cell_angle_beta   99.99303
_cell_angle_gamma  145.11759
_cell_volume       155.72569
_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 0.00021 0.99979 0.01722 1.00000
  Li2 Li 0.49636 0.50364 0.75368 1.00000
  Li3 Li 0.00229 0.99771 0.47585 1.00000
  Li4 Li 0.49300 0.50700 0.25554 1.00000
  Ni1 Ni 0.25001 0.74999 0.37306 1.00000
  Pd1 Pd 0.74899 0.25101 0.62149 1.00000
  Rh1 Rh 0.74799 0.25201 0.12851 1.00000
  Rh2 Rh 0.24850 0.75150 0.87462 1.00000
  O1 O 0.86367 0.13633 0.80759 1.00000
  O2 O 0.36544 0.63456 0.56697 1.00000
  O3 O 0.86689 0.13311 0.30978 1.00000
  O4 O 0.36187 0.63813 0.05888 1.00000
  O5 O 0.63241 0.36759 0.44330 1.00000
  O6 O 0.13339 0.86661 0.18782 1.00000
  O7 O 0.63534 0.36466 0.93794 1.00000
  O8 O 0.13557 0.86443 0.68773 1.00000
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