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Li(YRh)2

Alexandria ALEX

Alex-ID: agm003400519 · Space group: C2/c (#15)

Basic Information

Formula
Li(YRh)2
Alex-ID
agm003400519
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
200.90
ų
Cell a
5.7607
Å
Cell b
5.7607
Å
Cell c
7.6584
Å
α angle
75.36
°
β angle
75.36
°
γ angle
55.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(YRh)2
Li
2.00 · 20.0%
Y
4.00 · 40.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.6228
eV/atom
Corrected total energy
-65.3135
eV
Raw total energy
-65.3135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0903
eV
DOS at Fermi level
4.9117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

YRh Li

Computed at

2022-02-11 03:04:50.062392

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: agm003400519).

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 agm003400519
data_agm003400519
_cell_length_a     5.76069
_cell_length_b     5.76069
_cell_length_c     7.65844
_cell_angle_alpha  75.36239
_cell_angle_beta   75.36239
_cell_angle_gamma  55.57277
_cell_volume       200.89973
_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 0.14140 0.85860 0.25000 1.00000
  Li2 Li 0.85860 0.14140 0.75000 1.00000
  Y1 Y 0.50021 0.20458 0.15085 1.00000
  Y2 Y 0.79542 0.49979 0.34915 1.00000
  Y3 Y 0.49979 0.79542 0.84915 1.00000
  Y4 Y 0.20458 0.50021 0.65085 1.00000
  Rh1 Rh 0.72405 0.01482 0.50720 1.00000
  Rh2 Rh 0.98518 0.27595 0.99280 1.00000
  Rh3 Rh 0.27595 0.98518 0.49280 1.00000
  Rh4 Rh 0.01482 0.72405 0.00720 1.00000
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