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Li2TmURh4

Alexandria ALEX

Alex-ID: agm040107697 · Space group: R-3m (#166)

Basic Information

Formula
Li2TmURh4
Alex-ID
agm040107697
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
131.54
ų
Cell a
4.5468
Å
Cell b
4.5468
Å
Cell c
7.7194
Å
α angle
73.81
°
β angle
106.19
°
γ angle
119.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TmURh4
Li
2.00 · 25.0%
Tm
1.00 · 12.5%
U
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.5812
eV/atom
Corrected total energy
-53.6427
eV
Raw total energy
-53.6427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
7.8211
Total magnetisation
1.1402
μB

Additional Information

Prototype ID

ABC2D4_208_spg139

Decomposition

Li3URh4 TmRh URh

Computed at

2024-12-05 10:05:09

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: agm040107697).

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 agm040107697
data_agm040107697
_cell_length_a     4.54678
_cell_length_b     4.54678
_cell_length_c     7.71938
_cell_angle_alpha  73.81032
_cell_angle_beta   106.18968
_cell_angle_gamma  119.43335
_cell_volume       131.54239
_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 0.25252 0.74748 0.75702 1.00000
  Li2 Li 0.74748 0.25252 0.24298 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.61707 0.38293 0.85039 1.00000
  Rh2 Rh 0.12590 0.87410 0.38207 1.00000
  Rh3 Rh 0.87410 0.12590 0.61793 1.00000
  Rh4 Rh 0.38293 0.61707 0.14961 1.00000
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