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Li5Mg2Ni(RhO5)2

Alexandria ALEX

Alex-ID: agm010769622 · Space group: P1 (#1)

Basic Information

Formula
Li5Mg2Ni(RhO5)2
Alex-ID
agm010769622
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
188.22
ų
Cell a
5.1623
Å
Cell b
5.9442
Å
Cell c
6.6907
Å
α angle
102.13
°
β angle
97.60
°
γ angle
106.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Mg2Ni(RhO5)2
Li
5.00 · 25.0%
Mg
2.00 · 10.0%
Ni
1.00 · 5.0%
Rh
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-1.9430
eV/atom
Corrected total energy
-121.6868
eV
Raw total energy
-112.4999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
9.3850
Total magnetisation
1.5254
μB

Additional Information

Prototype ID

AB2C2D5E10_2_spg1

Decomposition

Li2RhO3 Li3MgNiRhO6 MgO

Computed at

2024-04-22 16:25:46.430686

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: agm010769622).

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 agm010769622
data_agm010769622
_cell_length_a     5.16232
_cell_length_b     5.94418
_cell_length_c     6.69068
_cell_angle_alpha  102.12751
_cell_angle_beta   97.60231
_cell_angle_gamma  106.63819
_cell_volume       188.21984
_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 0.20090 0.89818 0.39528 1.00000
  Li2 Li 0.99097 0.49345 0.98888 1.00000
  Li3 Li 0.80360 0.09959 0.60184 1.00000
  Li4 Li 0.60496 0.70650 0.20619 1.00000
  Li5 Li 0.39638 0.30222 0.80862 1.00000
  Mg1 Mg 0.20007 0.39949 0.39911 1.00000
  Mg2 Mg 0.40059 0.80198 0.80194 1.00000
  Ni1 Ni 0.99945 0.99858 0.99831 1.00000
  Rh1 Rh 0.59844 0.19615 0.19679 1.00000
  Rh2 Rh 0.80155 0.60323 0.60308 1.00000
  O1 O 0.51073 0.26043 0.49216 1.00000
  O2 O 0.31039 0.86558 0.10067 1.00000
  O3 O 0.09331 0.46118 0.69245 1.00000
  O4 O 0.89360 0.06075 0.28785 1.00000
  O5 O 0.70918 0.65700 0.88789 1.00000
  O6 O 0.88946 0.53925 0.30817 1.00000
  O7 O 0.69512 0.14656 0.91412 1.00000
  O8 O 0.50785 0.73890 0.50829 1.00000
  O9 O 0.30510 0.33477 0.10625 1.00000
  O10 O 0.08834 0.93619 0.70210 1.00000
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