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Li2NpGeRh4

Alexandria ALEX

Alex-ID: agm045573379 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2NpGeRh4
Alex-ID
agm045573379
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
116.93
ų
Cell a
7.5700
Å
Cell b
7.5700
Å
Cell c
7.5700
Å
α angle
33.38
°
β angle
33.38
°
γ angle
33.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NpGeRh4
Li
2.00 · 25.0%
Np
1.00 · 12.5%
Ge
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.4898
eV/atom
Corrected total energy
-54.7102
eV
Raw total energy
-54.7102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
7.5490
Total magnetisation
2.4038
μB

Additional Information

Prototype ID

ABC2D4_450_spg12

Decomposition

Li2NpRh3 NpRh LiGeRh2

Computed at

2024-11-15 05:13:10.199919

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: agm045573379).

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 agm045573379
data_agm045573379
_cell_length_a     7.56996
_cell_length_b     7.56996
_cell_length_c     7.56996
_cell_angle_alpha  33.38012
_cell_angle_beta   33.38012
_cell_angle_gamma  33.38012
_cell_volume       116.92970
_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 0.75406 0.75406 0.75406 1.00000
  Li2 Li 0.24594 0.24594 0.24594 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.38203 0.38203 0.38203 1.00000
  Rh2 Rh 0.87321 0.87321 0.87321 1.00000
  Rh3 Rh 0.12679 0.12679 0.12679 1.00000
  Rh4 Rh 0.61797 0.61797 0.61797 1.00000
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