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TmAl5H6

Alexandria ALEX

Alex-ID: agm007339676 · Space group: C2/m (#12)

Basic Information

Formula
TmAl5H6
Alex-ID
agm007339676
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.01
ų
Cell a
5.8458
Å
Cell b
5.8458
Å
Cell c
5.9928
Å
α angle
80.77
°
β angle
80.77
°
γ angle
42.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAl5H6
Tm
1.00 · 8.3%
Al
5.00 · 41.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2463
eV/atom
Formation energy
-0.0317
eV/atom
Corrected total energy
-43.0185
eV
Raw total energy
-43.0185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0556
eV
DOS at Fermi level
2.4684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_450_spg65

Decomposition

AlH3 TmH3 Al

Computed at

2024-10-21 21:40:40.818010

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: agm007339676).

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 agm007339676
data_agm007339676
_cell_length_a     5.84581
_cell_length_b     5.84581
_cell_length_c     5.99284
_cell_angle_alpha  80.77385
_cell_angle_beta   80.77385
_cell_angle_gamma  42.00335
_cell_volume       135.00791
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.29851 0.29851 0.86095 1.00000
  Al2 Al 0.70651 0.70651 0.64877 1.00000
  Al3 Al 0.00000 0.00000 0.00000 1.00000
  Al4 Al 0.29349 0.29349 0.35123 1.00000
  Al5 Al 0.70149 0.70149 0.13905 1.00000
  H1 H 0.42641 0.42641 0.46779 1.00000
  H2 H 0.68334 0.22295 0.81589 1.00000
  H3 H 0.22295 0.68334 0.81589 1.00000
  H4 H 0.77705 0.31666 0.18411 1.00000
  H5 H 0.31666 0.77705 0.18411 1.00000
  H6 H 0.57359 0.57359 0.53221 1.00000
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