Navigation

HEAS Data Platform · Materials Science Database

Sm8TiH4

Alexandria ALEX

Alex-ID: agm097906558 · Space group: Cm (#8)

Basic Information

Formula
Sm8TiH4
Alex-ID
agm097906558
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
290.74
ų
Cell a
3.5811
Å
Cell b
9.5694
Å
Cell c
10.2019
Å
α angle
121.81
°
β angle
100.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8TiH4
Sm
8.00 · 61.5%
Ti
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
-0.1889
eV/atom
Corrected total energy
-61.0980
eV
Raw total energy
-61.0980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
12.0431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

Sm Ti SmH2

Computed at

2025-06-16 00:43:10

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: agm097906558).

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 agm097906558
data_agm097906558
_cell_length_a     3.58108
_cell_length_b     9.56942
_cell_length_c     10.20189
_cell_angle_alpha  121.80826
_cell_angle_beta   100.07651
_cell_angle_gamma  90.00049
_cell_volume       290.73660
_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
  Sm1 Sm 0.01588 0.32987 0.33876 1.00000
  Sm2 Sm 0.16941 0.95453 0.64766 1.00000
  Sm3 Sm 0.50104 0.62453 0.30980 1.00000
  Sm4 Sm 0.31564 0.58675 0.93983 1.00000
  Sm5 Sm 0.83640 0.26718 0.98001 1.00000
  Sm6 Sm 0.64969 0.25577 0.60743 1.00000
  Sm7 Sm 0.97153 0.91980 0.25057 1.00000
  Sm8 Sm 0.69424 0.67255 0.69569 1.00000
  Ti1 Ti 0.34576 0.97321 0.99889 1.00000
  H1 H 0.89402 0.07267 0.09571 1.00000
  H2 H 0.10390 0.09140 0.51553 1.00000
  H3 H 0.91073 0.60957 0.12967 1.00000
  H4 H 0.09174 0.64217 0.49045 1.00000
Get direct link