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LiTb(H3Rh)2

Alexandria ALEX

Alex-ID: agm007454740 · Space group: C2/c (#15)

Basic Information

Formula
LiTb(H3Rh)2
Alex-ID
agm007454740
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
180.19
ų
Cell a
5.9511
Å
Cell b
5.9511
Å
Cell c
5.3522
Å
α angle
79.44
°
β angle
79.44
°
γ angle
98.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb(H3Rh)2
Li
2.00 · 10.0%
Tb
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.4948
eV/atom
Corrected total energy
-91.2713
eV
Raw total energy
-91.2713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0989
eV
DOS at Fermi level
1.3021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_573_spg15

Decomposition

LiH3Rh TbH3Rh

Computed at

2024-05-04 03:19:30.217525

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: agm007454740).

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 agm007454740
data_agm007454740
_cell_length_a     5.95109
_cell_length_b     5.95109
_cell_length_c     5.35222
_cell_angle_alpha  79.43986
_cell_angle_beta   79.43986
_cell_angle_gamma  98.08071
_cell_volume       180.18574
_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 0.41541 0.58459 0.75000 1.00000
  Li2 Li 0.58459 0.41541 0.25000 1.00000
  Tb1 Tb 0.82617 0.17383 0.75000 1.00000
  Tb2 Tb 0.17383 0.82617 0.25000 1.00000
  H1 H 0.45740 0.90462 0.85066 1.00000
  H2 H 0.09538 0.54260 0.64934 1.00000
  H3 H 0.54260 0.09538 0.14934 1.00000
  H4 H 0.90462 0.45740 0.35066 1.00000
  H5 H 0.17466 0.16701 0.93120 1.00000
  H6 H 0.83299 0.82534 0.56880 1.00000
  H7 H 0.82534 0.83299 0.06880 1.00000
  H8 H 0.16701 0.17466 0.43120 1.00000
  H9 H 0.51938 0.31338 0.61539 1.00000
  H10 H 0.68662 0.48062 0.88461 1.00000
  H11 H 0.48062 0.68662 0.38461 1.00000
  H12 H 0.31338 0.51938 0.11539 1.00000
  Rh1 Rh 0.06807 0.32574 0.17176 1.00000
  Rh2 Rh 0.67426 0.93193 0.32824 1.00000
  Rh3 Rh 0.93193 0.67426 0.82824 1.00000
  Rh4 Rh 0.32574 0.06807 0.67176 1.00000
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