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Tm2(TiH3)3

Alexandria ALEX

Alex-ID: agm006190886 · Space group: P1 (#1)

Basic Information

Formula
Tm2(TiH3)3
Alex-ID
agm006190886
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.79
ų
Cell a
4.8843
Å
Cell b
4.8321
Å
Cell c
6.4442
Å
α angle
90.37
°
β angle
89.70
°
γ angle
120.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2(TiH3)3
Tm
2.00 · 14.3%
Ti
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1952
eV/atom
Formation energy
-0.4557
eV/atom
Corrected total energy
-68.1651
eV
Raw total energy
-68.1651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
6.8637
Total magnetisation
1.4203
μB

Additional Information

Prototype ID

A2B3C9_506_spg12

Decomposition

TiH2 Ti TmH2

Computed at

2024-02-02 12:24:58

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: agm006190886).

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 agm006190886
data_agm006190886
_cell_length_a     4.88429
_cell_length_b     4.83213
_cell_length_c     6.44418
_cell_angle_alpha  90.37451
_cell_angle_beta   89.69805
_cell_angle_gamma  120.68591
_cell_volume       130.79279
_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 0.35941 0.68937 0.63495 1.00000
  Tm2 Tm 0.68448 0.35460 0.33842 1.00000
  Ti1 Ti 0.35066 0.67677 0.12325 1.00000
  Ti2 Ti 0.99857 0.00328 0.95018 1.00000
  Ti3 Ti 0.67545 0.33922 0.86518 1.00000
  H1 H 0.17835 0.80214 0.35044 1.00000
  H2 H 0.67473 0.87429 0.33176 1.00000
  H3 H 0.39253 0.07568 0.07694 1.00000
  H4 H 0.39348 0.17846 0.63578 1.00000
  H5 H 0.87430 0.68661 0.67476 1.00000
  H6 H 0.24781 0.38238 0.34816 1.00000
  H7 H 0.87456 0.17311 0.69172 1.00000
  H8 H 0.94093 0.33185 0.07741 1.00000
  H9 H 0.35473 0.43224 0.90104 1.00000
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