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Th(AlH2)4

Alexandria ALEX

Alex-ID: agm007341014 · Space group: C2/m (#12)

Basic Information

Formula
Th(AlH2)4
Alex-ID
agm007341014
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.61
ų
Cell a
5.3309
Å
Cell b
5.3309
Å
Cell c
5.9010
Å
α angle
95.67
°
β angle
95.67
°
γ angle
63.15
°

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
0.2107
eV/atom
Formation energy
-0.0526
eV/atom
Corrected total energy
-49.0067
eV
Raw total energy
-49.0067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2156
eV
DOS at Fermi level
2.8197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_16_spg12

Decomposition

AlH3 Th4H15 Al

Computed at

2024-02-09 03:44:05

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: agm007341014).

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 agm007341014
data_agm007341014
_cell_length_a     5.33093
_cell_length_b     5.33093
_cell_length_c     5.90101
_cell_angle_alpha  95.66647
_cell_angle_beta   95.66647
_cell_angle_gamma  63.14859
_cell_volume       148.61039
_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 0.75693 0.24307 0.50000 1.00000
  Al2 Al 0.24307 0.75693 0.50000 1.00000
  Al3 Al 0.84535 0.84535 0.98200 1.00000
  Al4 Al 0.15465 0.15465 0.01800 1.00000
  H1 H 0.37294 0.85865 0.28645 1.00000
  H2 H 0.85865 0.37294 0.28645 1.00000
  H3 H 0.60131 0.60131 0.65569 1.00000
  H4 H 0.10960 0.10960 0.62056 1.00000
  H5 H 0.89040 0.89040 0.37944 1.00000
  H6 H 0.39869 0.39869 0.34431 1.00000
  H7 H 0.14135 0.62706 0.71355 1.00000
  H8 H 0.62706 0.14135 0.71355 1.00000
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