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Li4Zn2Rh

Alexandria ALEX

Alex-ID: agm044491073 · Space group: R-3m (#166)

Basic Information

Formula
Li4Zn2Rh
Alex-ID
agm044491073
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
103.53
ų
Cell a
6.9319
Å
Cell b
6.9319
Å
Cell c
6.9319
Å
α angle
36.12
°
β angle
36.12
°
γ angle
36.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Zn2Rh
Li
4.00 · 57.1%
Zn
2.00 · 28.6%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.2375
eV/atom
Corrected total energy
-19.2254
eV
Raw total energy
-19.2254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7935
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

Li3Zn2Rh Li

Computed at

2025-04-18 12:19:50

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: agm044491073).

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 agm044491073
data_agm044491073
_cell_length_a     6.93193
_cell_length_b     6.93193
_cell_length_c     6.93193
_cell_angle_alpha  36.11652
_cell_angle_beta   36.11652
_cell_angle_gamma  36.11652
_cell_volume       103.52861
_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 0.58367 0.58367 0.58367 1.00000
  Li2 Li 0.86408 0.86408 0.86408 1.00000
  Li3 Li 0.41633 0.41633 0.41633 1.00000
  Li4 Li 0.13592 0.13592 0.13592 1.00000
  Zn1 Zn 0.71448 0.71448 0.71448 1.00000
  Zn2 Zn 0.28552 0.28552 0.28552 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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