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La3Ti2H9

Alexandria ALEX

Alex-ID: agm006190873 · Space group: P-3m1 (#164)

Basic Information

Formula
La3Ti2H9
Alex-ID
agm006190873
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
168.53
ų
Cell a
5.4239
Å
Cell b
5.4239
Å
Cell c
6.6151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ti2H9
Ti
2.00 · 14.3%
La
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1729
eV/atom
Formation energy
-0.4833
eV/atom
Corrected total energy
-66.4960
eV
Raw total energy
-66.4960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6020
Total magnetisation
3.8852
μB

Additional Information

Prototype ID

A2B3C9_196_spg12

Decomposition

TiH2 Ti LaH2

Computed at

2024-02-02 12:04:52

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: agm006190873).

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 agm006190873
data_agm006190873
_cell_length_a     5.42388
_cell_length_b     5.42388
_cell_length_c     6.61515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       168.53479
_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
  Ti1 Ti 0.33333 0.66667 0.83801 1.00000
  Ti2 Ti 0.66667 0.33333 0.16199 1.00000
  La1 La 0.33333 0.66667 0.34554 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.66667 0.33333 0.65446 1.00000
  H1 H 0.83231 0.66463 0.32867 1.00000
  H2 H 0.83231 0.16769 0.32867 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.16769 0.83231 0.67133 1.00000
  H5 H 0.66463 0.83231 0.67133 1.00000
  H6 H 0.33537 0.16769 0.32867 1.00000
  H7 H 0.16769 0.33537 0.67133 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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