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Li3Zn2Rh

Alexandria ALEX

Alex-ID: agm012179024 · Space group: P-1 (#2)

Basic Information

Formula
Li3Zn2Rh
Alex-ID
agm012179024
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
169.07
ų
Cell a
4.8377
Å
Cell b
5.2765
Å
Cell c
6.9878
Å
α angle
95.73
°
β angle
107.10
°
γ angle
92.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Zn2Rh
Li
6.00 · 50.0%
Zn
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.2536
eV/atom
Corrected total energy
-34.3424
eV
Raw total energy
-34.3424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
3.3212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_893_spg63

Decomposition

Li3Zn2Rh

Computed at

2025-04-15 06:39:52

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: agm012179024).

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 agm012179024
data_agm012179024
_cell_length_a     4.83769
_cell_length_b     5.27651
_cell_length_c     6.98776
_cell_angle_alpha  95.73062
_cell_angle_beta   107.09869
_cell_angle_gamma  92.77261
_cell_volume       169.06697
_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 0.17379 0.92389 0.16517 1.00000
  Li2 Li 0.49213 0.74718 0.49925 1.00000
  Li3 Li 0.82621 0.07611 0.83483 1.00000
  Li4 Li 0.18148 0.44289 0.15386 1.00000
  Li5 Li 0.81852 0.55711 0.84614 1.00000
  Li6 Li 0.50787 0.25282 0.50075 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Zn3 Zn 0.66022 0.18769 0.15313 1.00000
  Zn4 Zn 0.33978 0.81231 0.84687 1.00000
  Rh1 Rh 0.68767 0.68888 0.18539 1.00000
  Rh2 Rh 0.31233 0.31112 0.81461 1.00000
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