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Th2Al4H

Alexandria ALEX

Alex-ID: agm096235583 · Space group: Pmmm (#47)

Basic Information

Formula
Th2Al4H
Alex-ID
agm096235583
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
144.30
ų
Cell a
4.2687
Å
Cell b
4.4121
Å
Cell c
7.6618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Al4H
Th
2.00 · 28.6%
Al
4.00 · 57.1%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-0.3586
eV/atom
Corrected total energy
-35.5767
eV
Raw total energy
-35.5767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

ThAl3 ThH3 ThAl2

Computed at

2025-04-10 19:47:50

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: agm096235583).

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 agm096235583
data_agm096235583
_cell_length_a     4.26874
_cell_length_b     4.41210
_cell_length_c     7.66179
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.30311
_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 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.50000 0.83123 1.00000
  Al2 Al 0.00000 0.00000 0.33570 1.00000
  Al3 Al 0.00000 0.00000 0.66430 1.00000
  Al4 Al 0.00000 0.50000 0.16877 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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