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Li2ThScRh4

Alexandria ALEX

Alex-ID: agm026318583 · Space group: R-3m (#166)

Basic Information

Formula
Li2ThScRh4
Alex-ID
agm026318583
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
130.62
ų
Cell a
4.5238
Å
Cell b
4.5238
Å
Cell c
7.8274
Å
α angle
73.13
°
β angle
106.87
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ThScRh4
Li
2.00 · 25.0%
Th
1.00 · 12.5%
Sc
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.6532
eV/atom
Corrected total energy
-52.2130
eV
Raw total energy
-52.2130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

LiSc2Rh3 LiRh LiThRh2

Computed at

2024-12-05 10:05:00

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: agm026318583).

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 agm026318583
data_agm026318583
_cell_length_a     4.52376
_cell_length_b     4.52376
_cell_length_c     7.82738
_cell_angle_alpha  73.13230
_cell_angle_beta   106.86770
_cell_angle_gamma  120.06538
_cell_volume       130.62357
_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 0.74464 0.25536 0.23405 1.00000
  Li2 Li 0.25536 0.74464 0.76595 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.37484 0.62516 0.12412 1.00000
  Rh2 Rh 0.87833 0.12167 0.63517 1.00000
  Rh3 Rh 0.12167 0.87833 0.36483 1.00000
  Rh4 Rh 0.62516 0.37484 0.87588 1.00000
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