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ThAl3H8

Alexandria ALEX

Alex-ID: agm007167665 · Space group: R-3 (#148)

Basic Information

Formula
ThAl3H8
Alex-ID
agm007167665
Elements
3
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
124.91
ų
Cell a
9.2053
Å
Cell b
9.2053
Å
Cell c
9.2053
Å
α angle
25.25
°
β angle
25.25
°
γ angle
25.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAl3H8
Th
1.00 · 8.3%
Al
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1902
eV/atom
Formation energy
-0.0950
eV/atom
Corrected total energy
-45.7171
eV
Raw total energy
-45.7171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_226_spg148

Decomposition

AlH3 Th4H15 Al

Computed at

2024-01-28 09:49:02.203074

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: agm007167665).

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 agm007167665
data_agm007167665
_cell_length_a     9.20526
_cell_length_b     9.20526
_cell_length_c     9.20526
_cell_angle_alpha  25.25049
_cell_angle_beta   25.25049
_cell_angle_gamma  25.25049
_cell_volume       124.91091
_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
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.73170 0.73170 0.73170 1.00000
  Al3 Al 0.26830 0.26830 0.26830 1.00000
  H1 H 0.83399 0.83399 0.83399 1.00000
  H2 H 0.39957 0.12737 0.75663 1.00000
  H3 H 0.16601 0.16601 0.16601 1.00000
  H4 H 0.12737 0.75663 0.39957 1.00000
  H5 H 0.87263 0.24337 0.60043 1.00000
  H6 H 0.75663 0.39957 0.12737 1.00000
  H7 H 0.24337 0.60043 0.87263 1.00000
  H8 H 0.60043 0.87263 0.24337 1.00000
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