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Li4ThH8

Alexandria ALEX

Alex-ID: agm097600236 · Space group: P1 (#1)

Basic Information

Formula
Li4ThH8
Alex-ID
agm097600236
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
124.39
ų
Cell a
4.3592
Å
Cell b
4.8950
Å
Cell c
7.8207
Å
α angle
128.62
°
β angle
104.99
°
γ angle
87.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4ThH8
Li
4.00 · 30.8%
Th
1.00 · 7.7%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-0.4037
eV/atom
Corrected total energy
-46.2434
eV
Raw total energy
-46.2434
eV

Electronic Structure

Indirect band gap
2.4678
eV
Direct band gap
2.5285
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_798_spg1

Decomposition

LiH9 Th4H15 LiH

Computed at

2025-04-29 18:29:36

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: agm097600236).

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 agm097600236
data_agm097600236
_cell_length_a     4.35916
_cell_length_b     4.89499
_cell_length_c     7.82073
_cell_angle_alpha  128.61851
_cell_angle_beta   104.99112
_cell_angle_gamma  87.52834
_cell_volume       124.39110
_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 0.67139 0.70677 0.78454 1.00000
  Li2 Li 0.04877 0.90086 0.39376 1.00000
  Li3 Li 0.11033 0.64142 0.63336 1.00000
  Li4 Li 0.06405 0.42532 0.90795 1.00000
  Th1 Th 0.42100 0.20719 0.23059 1.00000
  H1 H 0.04082 0.06584 0.90527 1.00000
  H2 H 0.80173 0.30630 0.55412 1.00000
  H3 H 0.38992 0.68584 0.21065 1.00000
  H4 H 0.34443 0.66587 0.88433 1.00000
  H5 H 0.94570 0.47064 0.31635 1.00000
  H6 H 0.30731 0.26761 0.49315 1.00000
  H7 H 0.45712 0.77563 0.57897 1.00000
  H8 H 0.89743 0.88070 0.10696 1.00000
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