Navigation

HEAS Data Platform · Materials Science Database

LiNd2MgRh2

Alexandria ALEX

Alex-ID: agm050051892 · Space group: Ibam (#72)

Basic Information

Formula
LiNd2MgRh2
Alex-ID
agm050051892
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
256.40
ų
Cell a
8.7411
Å
Cell b
8.7411
Å
Cell c
5.7426
Å
α angle
70.81
°
β angle
109.19
°
γ angle
141.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd2MgRh2
Li
2.00 · 16.7%
Nd
4.00 · 33.3%
Mg
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.5369
eV/atom
Corrected total energy
-61.9548
eV
Raw total energy
-61.9548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.3749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_615_spg72

Decomposition

LiNdRh NdMgRh

Computed at

2025-01-18 11:51:43

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: agm050051892).

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 agm050051892
data_agm050051892
_cell_length_a     8.74106
_cell_length_b     8.74106
_cell_length_c     5.74261
_cell_angle_alpha  70.80966
_cell_angle_beta   109.19034
_cell_angle_gamma  141.43744
_cell_volume       256.39523
_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 0.74979 0.74979 0.50000 1.00000
  Li2 Li 0.25021 0.25021 0.50000 1.00000
  Nd1 Nd 0.82868 0.17132 0.08892 1.00000
  Nd2 Nd 0.17132 0.82868 0.91108 1.00000
  Nd3 Nd 0.67133 0.32867 0.43154 1.00000
  Nd4 Nd 0.32867 0.67133 0.56846 1.00000
  Mg1 Mg 0.75002 0.75002 0.00000 1.00000
  Mg2 Mg 0.24998 0.24998 0.00000 1.00000
  Rh1 Rh 0.87143 0.12857 0.63374 1.00000
  Rh2 Rh 0.37152 0.62848 0.10943 1.00000
  Rh3 Rh 0.62848 0.37152 0.89057 1.00000
  Rh4 Rh 0.12857 0.87143 0.36626 1.00000
Get direct link