Navigation

HEAS Data Platform · Materials Science Database

SrTm(AlH4)2

Alexandria ALEX

Alex-ID: agm007187660 · Space group: C2/m (#12)

Basic Information

Formula
SrTm(AlH4)2
Alex-ID
agm007187660
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.02
ų
Cell a
4.9000
Å
Cell b
3.7333
Å
Cell c
7.8197
Å
α angle
77.00
°
β angle
71.70
°
γ angle
66.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTm(AlH4)2
Sr
1.00 · 8.3%
Tm
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
-0.3324
eV/atom
Corrected total energy
-43.5591
eV
Raw total energy
-43.5591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

SrAlH5 TmH3 Al

Computed at

2025-04-28 18:15:51

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: agm007187660).

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 agm007187660
data_agm007187660
_cell_length_a     4.89997
_cell_length_b     3.73332
_cell_length_c     7.81974
_cell_angle_alpha  77.00220
_cell_angle_beta   71.70420
_cell_angle_gamma  66.83646
_cell_volume       124.02178
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.68368 0.76235 0.80854 1.00000
  Al2 Al 0.31632 0.23765 0.19146 1.00000
  H1 H 0.82720 0.80038 0.57476 1.00000
  H2 H 0.33763 0.96033 0.74394 1.00000
  H3 H 0.17280 0.19962 0.42524 1.00000
  H4 H 0.07373 0.54150 0.83776 1.00000
  H5 H 0.92627 0.45850 0.16224 1.00000
  H6 H 0.76435 0.23748 0.77542 1.00000
  H7 H 0.23565 0.76252 0.22458 1.00000
  H8 H 0.66237 0.03967 0.25606 1.00000
Get direct link