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LiNdRh

Alexandria ALEX

Alex-ID: agm003608930 · Space group: P2_1/m (#11)

Basic Information

Formula
LiNdRh
Alex-ID
agm003608930
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
142.07
ų
Cell a
3.7324
Å
Cell b
4.2689
Å
Cell c
9.1196
Å
α angle
89.98
°
β angle
77.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNdRh
Li
2.00 · 33.3%
Nd
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.3866
eV/atom
Corrected total energy
-30.3951
eV
Raw total energy
-30.3951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1072
eV
DOS at Fermi level
2.9276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

LiNdRh

Computed at

2022-03-07 12:28:26.495557

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: agm003608930).

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 agm003608930
data_agm003608930
_cell_length_a     3.73242
_cell_length_b     4.26892
_cell_length_c     9.11956
_cell_angle_alpha  89.97720
_cell_angle_beta   77.89408
_cell_angle_gamma  90.00136
_cell_volume       142.07425
_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 0.79306 0.41560 0.69421 1.00000
  Li2 Li 0.38179 0.91506 0.50515 1.00000
  Nd1 Nd 0.99765 0.41483 0.27504 1.00000
  Nd2 Nd 0.17737 0.91526 0.92417 1.00000
  Rh1 Rh 0.64196 0.41504 0.99374 1.00000
  Rh2 Rh 0.53284 0.91478 0.20547 1.00000
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