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LiZn(InRh2)2

Alexandria ALEX

Alex-ID: agm032125167 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiZn(InRh2)2
Alex-ID
agm032125167
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
122.57
ų
Cell a
7.6597
Å
Cell b
7.6597
Å
Cell c
7.6597
Å
α angle
33.60
°
β angle
33.60
°
γ angle
33.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZn(InRh2)2
Li
1.00 · 12.5%
Zn
1.00 · 12.5%
In
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.3761
eV/atom
Corrected total energy
-41.1458
eV
Raw total energy
-41.1458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

LiZn4Rh3 LiRh3 Zn5In3Rh8 LiIn2Rh3

Computed at

2024-12-28 04:01:53

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: agm032125167).

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 agm032125167
data_agm032125167
_cell_length_a     7.65969
_cell_length_b     7.65969
_cell_length_c     7.65969
_cell_angle_alpha  33.59550
_cell_angle_beta   33.59550
_cell_angle_gamma  33.59550
_cell_volume       122.56513
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  In1 In 0.25273 0.25273 0.25273 1.00000
  In2 In 0.74727 0.74727 0.74727 1.00000
  Rh1 Rh 0.62278 0.62278 0.62278 1.00000
  Rh2 Rh 0.12717 0.12717 0.12717 1.00000
  Rh3 Rh 0.87283 0.87283 0.87283 1.00000
  Rh4 Rh 0.37722 0.37722 0.37722 1.00000
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