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TmAlH5

Alexandria ALEX

Alex-ID: agm006609596 · Space group: C2/c (#15)

Basic Information

Formula
TmAlH5
Alex-ID
agm006609596
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
121.10
ų
Cell a
4.2295
Å
Cell b
4.2295
Å
Cell c
7.8384
Å
α angle
74.03
°
β angle
74.03
°
γ angle
66.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAlH5
Tm
2.00 · 14.3%
Al
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2281
eV/atom
Formation energy
-0.2259
eV/atom
Corrected total energy
-51.9938
eV
Raw total energy
-51.9938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1307
eV
DOS at Fermi level
1.1784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_253_spg2

Decomposition

AlH3 TmH3 Al

Computed at

2024-02-27 21:20:31.513112

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: agm006609596).

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 agm006609596
data_agm006609596
_cell_length_a     4.22950
_cell_length_b     4.22950
_cell_length_c     7.83836
_cell_angle_alpha  74.02803
_cell_angle_beta   74.02803
_cell_angle_gamma  66.11499
_cell_volume       121.10276
_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 0.44524 0.55476 0.75000 1.00000
  Tm2 Tm 0.55476 0.44524 0.25000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.95767 0.61128 0.64495 1.00000
  H2 H 0.21561 0.54913 0.03851 1.00000
  H3 H 0.61128 0.95767 0.14495 1.00000
  H4 H 0.96092 0.03908 0.75000 1.00000
  H5 H 0.45087 0.78439 0.46149 1.00000
  H6 H 0.54913 0.21561 0.53851 1.00000
  H7 H 0.03908 0.96092 0.25000 1.00000
  H8 H 0.38872 0.04233 0.85505 1.00000
  H9 H 0.78439 0.45087 0.96149 1.00000
  H10 H 0.04233 0.38872 0.35505 1.00000
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