Navigation

HEAS Data Platform · Materials Science Database

TmAlH6

Alexandria ALEX

Alex-ID: agm071160897 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
TmAlH6
Alex-ID
agm071160897
Elements
3
Sites
32
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
293.06
ų
Cell a
3.7478
Å
Cell b
8.1710
Å
Cell c
9.5700
Å
α angle
90.00
°
β angle
90.25
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAlH6
Tm
4.00 · 12.5%
Al
4.00 · 12.5%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.3526
eV/atom
Corrected total energy
-121.9051
eV
Raw total energy
-121.9051
eV

Electronic Structure

Indirect band gap
2.0253
eV
Direct band gap
2.0596
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1601_spg19

Decomposition

AlH3 TmH3

Computed at

2025-05-27 17:56:13

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: agm071160897).

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 agm071160897
data_agm071160897
_cell_length_a     3.74783
_cell_length_b     8.17098
_cell_length_c     9.56998
_cell_angle_alpha  89.99821
_cell_angle_beta   90.25315
_cell_angle_gamma  90.02982
_cell_volume       293.06254
_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 0.25075 0.08444 0.89095 1.00000
  Tm2 Tm 0.24780 0.58457 0.10939 1.00000
  Tm3 Tm 0.74991 0.41535 0.39059 1.00000
  Tm4 Tm 0.75161 0.91529 0.60973 1.00000
  Al1 Al 0.44939 0.76339 0.36880 1.00000
  Al2 Al 0.05280 0.26334 0.63124 1.00000
  Al3 Al 0.54509 0.73645 0.86842 1.00000
  Al4 Al 0.95268 0.23652 0.13156 1.00000
  H1 H 0.25680 0.33606 0.48043 1.00000
  H2 H 0.24460 0.83616 0.51939 1.00000
  H3 H 0.74565 0.16410 0.98048 1.00000
  H4 H 0.75287 0.66407 0.01939 1.00000
  H5 H 0.22151 0.32813 0.00684 1.00000
  H6 H 0.72052 0.67185 0.49363 1.00000
  H7 H 0.27721 0.82835 0.99317 1.00000
  H8 H 0.78065 0.17204 0.50643 1.00000
  H9 H 0.76559 0.93059 0.87201 1.00000
  H10 H 0.22976 0.56965 0.37270 1.00000
  H11 H 0.27214 0.06977 0.62692 1.00000
  H12 H 0.73247 0.43044 0.12752 1.00000
  H13 H 0.70777 0.63646 0.24924 1.00000
  H14 H 0.79435 0.13638 0.75065 1.00000
  H15 H 0.21301 0.36393 0.25119 1.00000
  H16 H 0.28490 0.86383 0.74873 1.00000
  H17 H 0.21500 0.07176 0.11176 1.00000
  H18 H 0.79006 0.42823 0.61155 1.00000
  H19 H 0.28232 0.57189 0.88842 1.00000
  H20 H 0.71262 0.92810 0.38864 1.00000
  H21 H 0.78446 0.69211 0.72908 1.00000
  H22 H 0.29427 0.30706 0.77118 1.00000
  H23 H 0.20798 0.80732 0.22893 1.00000
  H24 H 0.71342 0.19238 0.27103 1.00000
Get direct link