Navigation

HEAS Data Platform · Materials Science Database

ThAl5H12

Alexandria ALEX

Alex-ID: agm006568097 · Space group: P-1 (#2)

Basic Information

Formula
ThAl5H12
Alex-ID
agm006568097
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
173.08
ų
Cell a
4.1637
Å
Cell b
6.3224
Å
Cell c
7.9415
Å
α angle
65.88
°
β angle
71.40
°
γ angle
67.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAl5H12
Th
1.00 · 5.6%
Al
5.00 · 27.8%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1615
eV/atom
Formation energy
-0.0640
eV/atom
Corrected total energy
-66.1796
eV
Raw total energy
-66.1796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_259_spg2

Decomposition

AlH3 Th4H15 Al

Computed at

2024-02-26 10:34:37

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: agm006568097).

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 agm006568097
data_agm006568097
_cell_length_a     4.16370
_cell_length_b     6.32244
_cell_length_c     7.94152
_cell_angle_alpha  65.87515
_cell_angle_beta   71.40410
_cell_angle_gamma  67.60508
_cell_volume       173.07913
_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 0.50000 1.00000
  Al1 Al 0.99497 0.32465 0.16447 1.00000
  Al2 Al 0.00503 0.67535 0.83553 1.00000
  Al3 Al 0.72090 0.41407 0.61934 1.00000
  Al4 Al 0.27910 0.58593 0.38066 1.00000
  Al5 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.72741 0.49691 0.00181 1.00000
  H2 H 0.27259 0.50309 0.99819 1.00000
  H3 H 0.74476 0.25616 0.85052 1.00000
  H4 H 0.25524 0.74384 0.14948 1.00000
  H5 H 0.26979 0.35694 0.29532 1.00000
  H6 H 0.73021 0.64306 0.70468 1.00000
  H7 H 0.12193 0.88040 0.40623 1.00000
  H8 H 0.87807 0.11960 0.59377 1.00000
  H9 H 0.68659 0.07631 0.18664 1.00000
  H10 H 0.31341 0.92369 0.81336 1.00000
  H11 H 0.75942 0.84927 0.98029 1.00000
  H12 H 0.24058 0.15073 0.01971 1.00000
Get direct link