Navigation

HEAS Data Platform · Materials Science Database

LiTb(ZnH4)2

Alexandria ALEX

Alex-ID: agm096738632 · Space group: P1 (#1)

Basic Information

Formula
LiTb(ZnH4)2
Alex-ID
agm096738632
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
121.42
ų
Cell a
4.4118
Å
Cell b
4.6026
Å
Cell c
7.9279
Å
α angle
94.21
°
β angle
84.41
°
γ angle
130.72
°

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
0.0943
eV/atom
Formation energy
-0.2426
eV/atom
Corrected total energy
-37.9320
eV
Raw total energy
-37.9320
eV

Electronic Structure

Indirect band gap
1.1129
eV
Direct band gap
2.0398
eV
DOS at Fermi level
-0.0023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1_spg5

Decomposition

TbH3 LiH ZnH2

Computed at

2025-05-27 07:55:45

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: agm096738632).

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 agm096738632
data_agm096738632
_cell_length_a     4.41183
_cell_length_b     4.60260
_cell_length_c     7.92791
_cell_angle_alpha  94.20589
_cell_angle_beta   84.40972
_cell_angle_gamma  130.72064
_cell_volume       121.41844
_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 0.82890 0.95850 0.51049 1.00000
  Tb1 Tb 0.81597 0.88988 0.01817 1.00000
  Zn1 Zn 0.19981 0.57564 0.73984 1.00000
  Zn2 Zn 0.78656 0.39554 0.27629 1.00000
  H1 H 0.18133 0.45143 0.17469 1.00000
  H2 H 0.95764 0.72882 0.78254 1.00000
  H3 H 0.53650 0.21297 0.07395 1.00000
  H4 H 0.69626 0.01484 0.77660 1.00000
  H5 H 0.87617 0.79717 0.28505 1.00000
  H6 H 0.29689 0.41012 0.89385 1.00000
  H7 H 0.27971 0.47983 0.54927 1.00000
  H8 H 0.54426 0.08526 0.41926 1.00000
Get direct link