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LiNd2CuRh2

Alexandria ALEX

Alex-ID: agm004755437 · Space group: Ibam (#72)

Basic Information

Formula
LiNd2CuRh2
Alex-ID
agm004755437
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
238.47
ų
Cell a
5.7268
Å
Cell b
5.7124
Å
Cell c
8.3364
Å
α angle
110.04
°
β angle
110.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd2CuRh2
Li
2.00 · 16.7%
Nd
4.00 · 33.3%
Cu
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.4528
eV/atom
Corrected total energy
-66.0763
eV
Raw total energy
-66.0763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
6.8213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_34_spg72

Decomposition

LiCu2 Nd2CuRh2 LiNdRh

Computed at

2022-07-13 15:53:07.649524

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: agm004755437).

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 agm004755437
data_agm004755437
_cell_length_a     5.72677
_cell_length_b     5.71244
_cell_length_c     8.33642
_cell_angle_alpha  110.03654
_cell_angle_beta   110.08897
_cell_angle_gamma  90.00000
_cell_volume       238.47239
_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 0.75000 0.00000 1.00000
  Li2 Li 0.00000 0.25000 0.00000 1.00000
  Nd1 Nd 0.42265 0.16633 0.33265 1.00000
  Nd2 Nd 0.57735 0.83367 0.66735 1.00000
  Nd3 Nd 0.09000 0.33367 0.66735 1.00000
  Nd4 Nd 0.91000 0.66633 0.33265 1.00000
  Cu1 Cu 0.50000 0.75000 0.00000 1.00000
  Cu2 Cu 0.50000 0.25000 0.00000 1.00000
  Rh1 Rh 0.87461 0.12300 0.24600 1.00000
  Rh2 Rh 0.37138 0.62300 0.24600 1.00000
  Rh3 Rh 0.62862 0.37700 0.75400 1.00000
  Rh4 Rh 0.12539 0.87700 0.75400 1.00000
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