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LiTb(ZnH4)2

Alexandria ALEX

Alex-ID: agm007184767 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
LiTb(ZnH4)2
Alex-ID
agm007184767
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
110.64
ų
Cell a
6.8824
Å
Cell b
6.8824
Å
Cell c
6.8824
Å
α angle
37.95
°
β angle
37.95
°
γ angle
37.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb(ZnH4)2
Li
1.00 · 8.3%
Tb
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.2281
eV/atom
Corrected total energy
-37.7576
eV
Raw total energy
-37.7576
eV

Electronic Structure

Indirect band gap
2.1891
eV
Direct band gap
2.2311
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_35_spg2

Decomposition

TbH3 LiH ZnH2

Computed at

2025-05-27 07:42:25

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: agm007184767).

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 agm007184767
data_agm007184767
_cell_length_a     6.88239
_cell_length_b     6.88239
_cell_length_c     6.88239
_cell_angle_alpha  37.94604
_cell_angle_beta   37.94604
_cell_angle_gamma  37.94604
_cell_volume       110.64094
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.74511 0.74511 0.74511 1.00000
  Zn2 Zn 0.25489 0.25489 0.25489 1.00000
  H1 H 0.83489 0.83489 0.83489 1.00000
  H2 H 0.39707 0.10947 0.68899 1.00000
  H3 H 0.16511 0.16511 0.16511 1.00000
  H4 H 0.10947 0.68899 0.39707 1.00000
  H5 H 0.89053 0.31101 0.60293 1.00000
  H6 H 0.68899 0.39707 0.10947 1.00000
  H7 H 0.31101 0.60293 0.89053 1.00000
  H8 H 0.60293 0.89053 0.31101 1.00000
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