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Tm2AlH3

Alexandria ALEX

Alex-ID: agm007374810 · Space group: C2/m (#12)

Basic Information

Formula
Tm2AlH3
Alex-ID
agm007374810
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.54
ų
Cell a
6.1280
Å
Cell b
6.1280
Å
Cell c
8.3243
Å
α angle
68.28
°
β angle
68.28
°
γ angle
33.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2AlH3
Tm
4.00 · 33.3%
Al
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
-0.5874
eV/atom
Corrected total energy
-51.8642
eV
Raw total energy
-51.8642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
4.4057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

TmAl2 TmH2

Computed at

2024-07-09 16:48:02.381669

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: agm007374810).

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 agm007374810
data_agm007374810
_cell_length_a     6.12796
_cell_length_b     6.12796
_cell_length_c     8.32428
_cell_angle_alpha  68.27640
_cell_angle_beta   68.27640
_cell_angle_gamma  33.60110
_cell_volume       159.53825
_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 0.48895 0.48895 0.70572 1.00000
  Tm2 Tm 0.51105 0.51105 0.29428 1.00000
  Tm3 Tm 0.83484 0.83484 0.10543 1.00000
  Tm4 Tm 0.16516 0.16516 0.89457 1.00000
  Al1 Al 0.81614 0.81614 0.57103 1.00000
  Al2 Al 0.18386 0.18386 0.42897 1.00000
  H1 H 0.33124 0.33124 0.95202 1.00000
  H2 H 0.99144 0.99144 0.85418 1.00000
  H3 H 0.65102 0.65102 0.76156 1.00000
  H4 H 0.34898 0.34898 0.23844 1.00000
  H5 H 0.00856 0.00856 0.14582 1.00000
  H6 H 0.66876 0.66876 0.04798 1.00000
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