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Sm2(TiH3)3

Alexandria ALEX

Alex-ID: agm006190880 · Space group: P1 (#1)

Basic Information

Formula
Sm2(TiH3)3
Alex-ID
agm006190880
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
143.30
ų
Cell a
4.8756
Å
Cell b
4.8777
Å
Cell c
6.9634
Å
α angle
91.34
°
β angle
89.59
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2(TiH3)3
Sm
2.00 · 14.3%
Ti
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
-0.4394
eV/atom
Corrected total energy
-68.4409
eV
Raw total energy
-68.4409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_653_spg1

Decomposition

TiH2 Ti SmH2

Computed at

2024-02-02 12:56:56

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: agm006190880).

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 agm006190880
data_agm006190880
_cell_length_a     4.87556
_cell_length_b     4.87772
_cell_length_c     6.96337
_cell_angle_alpha  91.34195
_cell_angle_beta   89.58558
_cell_angle_gamma  120.04803
_cell_volume       143.30321
_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 0.37438 0.63951 0.62747 1.00000
  Sm2 Sm 0.71301 0.29747 0.32002 1.00000
  Ti1 Ti 0.38264 0.63118 0.09934 1.00000
  Ti2 Ti 0.07011 0.00576 0.96776 1.00000
  Ti3 Ti 0.72020 0.32939 0.86799 1.00000
  H1 H 0.66748 0.75110 0.32108 1.00000
  H2 H 0.70565 0.04305 0.05188 1.00000
  H3 H 0.22820 0.74960 0.33068 1.00000
  H4 H 0.33576 0.09733 0.72640 1.00000
  H5 H 0.84139 0.54902 0.62899 1.00000
  H6 H 0.19460 0.23976 0.22254 1.00000
  H7 H 0.12534 0.38401 0.87889 1.00000
  H8 H 0.98416 0.60886 0.06960 1.00000
  H9 H 0.65707 0.67396 0.88735 1.00000
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