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Li(Tb2H)4

Alexandria ALEX

Alex-ID: agm097310293 · Space group: Pm (#6)

Basic Information

Formula
Li(Tb2H)4
Alex-ID
agm097310293
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
291.43
ų
Cell a
3.4840
Å
Cell b
10.0969
Å
Cell c
9.6497
Å
α angle
59.15
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Tb2H)4
Li
1.00 · 7.7%
Tb
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1665
eV/atom
Formation energy
-0.1948
eV/atom
Corrected total energy
-54.4642
eV
Raw total energy
-54.4642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1953
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C8_837_spg8

Decomposition

TbH2 Li Tb

Computed at

2025-06-15 15:36:08

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: agm097310293).

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 agm097310293
data_agm097310293
_cell_length_a     3.48404
_cell_length_b     10.09691
_cell_length_c     9.64973
_cell_angle_alpha  59.15030
_cell_angle_beta   90.00905
_cell_angle_gamma  89.99223
_cell_volume       291.43094
_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 0.61720 0.89874 0.09081 1.00000
  Tb1 Tb 0.11488 0.24768 0.09717 1.00000
  Tb2 Tb 0.61453 0.52752 0.10794 1.00000
  Tb3 Tb 0.61502 0.55651 0.74468 1.00000
  Tb4 Tb 0.61522 0.18187 0.46906 1.00000
  Tb5 Tb 0.11531 0.87950 0.42863 1.00000
  Tb6 Tb 0.11459 0.52685 0.42622 1.00000
  Tb7 Tb 0.11618 0.19896 0.79263 1.00000
  Tb8 Tb 0.11547 0.86373 0.80606 1.00000
  H1 H 0.11686 0.95496 0.96951 1.00000
  H2 H 0.11464 0.51471 0.94342 1.00000
  H3 H 0.11483 0.62740 0.58396 1.00000
  H4 H 0.11526 0.02157 0.53991 1.00000
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