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LiZn2H8Rh

Alexandria ALEX

Alex-ID: agm007194443 · Space group: P-1 (#2)

Basic Information

Formula
LiZn2H8Rh
Alex-ID
agm007194443
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
112.55
ų
Cell a
5.5301
Å
Cell b
5.1741
Å
Cell c
4.4045
Å
α angle
101.93
°
β angle
91.45
°
γ angle
66.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZn2H8Rh
Li
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.1769
eV/atom
Corrected total energy
-39.8620
eV
Raw total energy
-39.8620
eV

Electronic Structure

Indirect band gap
1.9914
eV
Direct band gap
3.0900
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_294_spg2

Decomposition

Zn3Rh Li3H6Rh H2

Computed at

2024-01-28 15:13:29.632202

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: agm007194443).

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 agm007194443
data_agm007194443
_cell_length_a     5.53006
_cell_length_b     5.17408
_cell_length_c     4.40446
_cell_angle_alpha  101.92737
_cell_angle_beta   91.44904
_cell_angle_gamma  66.16820
_cell_volume       112.55179
_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 0.24359 0.45690 0.48345 1.00000
  Zn2 Zn 0.75641 0.54310 0.51655 1.00000
  H1 H 0.07460 0.24034 0.37524 1.00000
  H2 H 0.59852 0.22839 0.18343 1.00000
  H3 H 0.92540 0.75966 0.62476 1.00000
  H4 H 0.59164 0.74012 0.23245 1.00000
  H5 H 0.40836 0.25988 0.76755 1.00000
  H6 H 0.79789 0.33215 0.81249 1.00000
  H7 H 0.20211 0.66785 0.18751 1.00000
  H8 H 0.40148 0.77161 0.81657 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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