Navigation

HEAS Data Platform · Materials Science Database

LiPr2MgRh2

Alexandria ALEX

Alex-ID: agm045140381 · Space group: Ibam (#72)

Basic Information

Formula
LiPr2MgRh2
Alex-ID
agm045140381
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
260.43
ų
Cell a
8.7881
Å
Cell b
8.7881
Å
Cell c
5.7719
Å
α angle
70.82
°
β angle
109.18
°
γ angle
141.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPr2MgRh2
Li
2.00 · 16.7%
Pr
4.00 · 33.3%
Mg
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.5198
eV/atom
Corrected total energy
-61.7964
eV
Raw total energy
-61.7964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.8340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

LiPrRh PrMgRh

Computed at

2025-02-05 13:05:30

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: agm045140381).

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 agm045140381
data_agm045140381
_cell_length_a     8.78809
_cell_length_b     8.78809
_cell_length_c     5.77191
_cell_angle_alpha  70.82191
_cell_angle_beta   109.17809
_cell_angle_gamma  141.45054
_cell_volume       260.43258
_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 0.74985 0.74985 0.50000 1.00000
  Li2 Li 0.25015 0.25015 0.50000 1.00000
  Pr1 Pr 0.82936 0.17064 0.08986 1.00000
  Pr2 Pr 0.17064 0.82936 0.91014 1.00000
  Pr3 Pr 0.67065 0.32935 0.43104 1.00000
  Pr4 Pr 0.32935 0.67065 0.56896 1.00000
  Mg1 Mg 0.75003 0.75003 0.00000 1.00000
  Mg2 Mg 0.24997 0.24997 0.00000 1.00000
  Rh1 Rh 0.87219 0.12781 0.63467 1.00000
  Rh2 Rh 0.37227 0.62773 0.10998 1.00000
  Rh3 Rh 0.62773 0.37227 0.89002 1.00000
  Rh4 Rh 0.12781 0.87219 0.36533 1.00000
Get direct link