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Tm8AlH6

Alexandria ALEX

Alex-ID: agm072129178 · Space group: R-3 (#148)

Basic Information

Formula
Tm8AlH6
Alex-ID
agm072129178
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
266.92
ų
Cell a
6.4648
Å
Cell b
6.4648
Å
Cell c
6.4648
Å
α angle
94.99
°
β angle
94.99
°
γ angle
94.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8AlH6
Tm
8.00 · 53.3%
Al
1.00 · 6.7%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.4093
eV/atom
Corrected total energy
-65.0962
eV
Raw total energy
-65.0962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Tm Tm2Al TmH2

Computed at

2024-10-06 08:17:26.865367

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: agm072129178).

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 agm072129178
data_agm072129178
_cell_length_a     6.46477
_cell_length_b     6.46477
_cell_length_c     6.46477
_cell_angle_alpha  94.99268
_cell_angle_beta   94.99268
_cell_angle_gamma  94.99268
_cell_volume       266.91599
_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 0.70838 0.70838 0.70838 1.00000
  Tm2 Tm 0.29162 0.29162 0.29162 1.00000
  Tm3 Tm 0.60369 0.89550 0.22093 1.00000
  Tm4 Tm 0.89550 0.22093 0.60369 1.00000
  Tm5 Tm 0.22093 0.60369 0.89550 1.00000
  Tm6 Tm 0.39631 0.10450 0.77907 1.00000
  Tm7 Tm 0.10450 0.77907 0.39631 1.00000
  Tm8 Tm 0.77907 0.39631 0.10450 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.65325 0.36579 0.76625 1.00000
  H2 H 0.36579 0.76625 0.65325 1.00000
  H3 H 0.76625 0.65325 0.36579 1.00000
  H4 H 0.34675 0.63421 0.23375 1.00000
  H5 H 0.63421 0.23375 0.34675 1.00000
  H6 H 0.23375 0.34675 0.63421 1.00000
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