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Ba2(TiH3)3

Alexandria ALEX

Alex-ID: agm006190870 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba2(TiH3)3
Alex-ID
agm006190870
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
178.03
ų
Cell a
4.1870
Å
Cell b
4.1870
Å
Cell c
11.7266
Å
α angle
90.07
°
β angle
90.07
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(TiH3)3
Ba
2.00 · 14.3%
Ti
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3967
eV/atom
Formation energy
-0.1678
eV/atom
Corrected total energy
-59.0365
eV
Raw total energy
-59.0365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.9444
Total magnetisation
0.1498
μB

Additional Information

Prototype ID

A2B3C9_445_spg164

Decomposition

TiH2 Ti BaH2

Computed at

2024-02-06 15:23:59

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: agm006190870).

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 agm006190870
data_agm006190870
_cell_length_a     4.18698
_cell_length_b     4.18703
_cell_length_c     11.72659
_cell_angle_alpha  90.06520
_cell_angle_beta   90.06614
_cell_angle_gamma  120.00100
_cell_volume       178.03415
_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
  Ba1 Ba 0.33168 0.66500 0.65906 1.00000
  Ba2 Ba 0.66832 0.33500 0.34096 1.00000
  Ti1 Ti 0.33411 0.66746 0.12294 1.00000
  Ti2 Ti 0.00000 0.00000 0.99999 1.00000
  Ti3 Ti 0.66589 0.33254 0.87707 1.00000
  H1 H 0.84154 0.68201 0.14223 1.00000
  H2 H 0.84165 0.16074 0.14218 1.00000
  H3 H 0.50002 0.00005 0.99999 1.00000
  H4 H 0.15836 0.83926 0.85783 1.00000
  H5 H 0.67976 0.83942 0.85787 1.00000
  H6 H 0.32023 0.16057 0.14214 1.00000
  H7 H 0.15846 0.31801 0.85778 1.00000
  H8 H 0.99995 0.49998 0.99999 1.00000
  H9 H 0.50002 0.49998 0.99999 1.00000
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