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Tm2AlH6Pt

Alexandria ALEX

Alex-ID: agm007613874 · Space group: Cm (#8)

Basic Information

Formula
Tm2AlH6Pt
Alex-ID
agm007613874
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
108.09
ų
Cell a
3.6138
Å
Cell b
6.1967
Å
Cell c
5.8541
Å
α angle
107.12
°
β angle
107.97
°
γ angle
106.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2AlH6Pt
Tm
2.00 · 20.0%
Al
1.00 · 10.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2306
eV/atom
Formation energy
-0.5480
eV/atom
Corrected total energy
-43.6952
eV
Raw total energy
-43.6952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1277_spg1

Decomposition

TmH3 AlPt

Computed at

2025-04-29 22:45:05

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: agm007613874).

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 agm007613874
data_agm007613874
_cell_length_a     3.61382
_cell_length_b     6.19675
_cell_length_c     5.85407
_cell_angle_alpha  107.12283
_cell_angle_beta   107.96697
_cell_angle_gamma  106.97966
_cell_volume       108.09115
_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 0.46096 0.92975 0.19206 1.00000
  Tm2 Tm 0.47543 0.36179 0.78881 1.00000
  Al1 Al 0.67297 0.84476 0.70111 1.00000
  H1 H 0.14382 0.51692 0.97046 1.00000
  H2 H 0.63647 0.30042 0.17511 1.00000
  H3 H 0.14847 0.11503 0.38196 1.00000
  H4 H 0.77211 0.11211 0.63226 1.00000
  H5 H 0.93107 0.03696 0.02557 1.00000
  H6 H 0.84031 0.69767 0.18322 1.00000
  Pt1 Pt 0.92043 0.59058 0.45047 1.00000
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