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Th(AlH2)4

Alexandria ALEX

Alex-ID: agm006541579 · Space group: C2/m (#12)

Basic Information

Formula
Th(AlH2)4
Alex-ID
agm006541579
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.50
ų
Cell a
6.1909
Å
Cell b
6.1909
Å
Cell c
6.0162
Å
α angle
79.91
°
β angle
79.91
°
γ angle
52.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(AlH2)4
Th
1.00 · 7.7%
Al
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.3455
eV/atom
Formation energy
0.0822
eV/atom
Corrected total energy
-47.2545
eV
Raw total energy
-47.2545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1512
eV
DOS at Fermi level
3.5717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_391_spg12

Decomposition

AlH3 Th4H15 Al

Computed at

2024-10-15 10:38:43.331574

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: agm006541579).

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 agm006541579
data_agm006541579
_cell_length_a     6.19088
_cell_length_b     6.19088
_cell_length_c     6.01624
_cell_angle_alpha  79.91449
_cell_angle_beta   79.91449
_cell_angle_gamma  52.11544
_cell_volume       178.49754
_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 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.00000 0.50000 0.00000 1.00000
  H1 H 0.37844 0.37844 0.73206 1.00000
  H2 H 0.62156 0.62156 0.26794 1.00000
  H3 H 0.86303 0.86303 0.66188 1.00000
  H4 H 0.78942 0.33173 0.65573 1.00000
  H5 H 0.13697 0.13697 0.33812 1.00000
  H6 H 0.33173 0.78942 0.65573 1.00000
  H7 H 0.66827 0.21058 0.34427 1.00000
  H8 H 0.21058 0.66827 0.34427 1.00000
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