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Ba2Ti(ZnH4)3

Alexandria ALEX

Alex-ID: agm006569748 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Ti(ZnH4)3
Alex-ID
agm006569748
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.56
ų
Cell a
6.7571
Å
Cell b
6.7571
Å
Cell c
6.7571
Å
α angle
57.29
°
β angle
57.29
°
γ angle
57.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ti(ZnH4)3
Ba
2.00 · 11.1%
Ti
1.00 · 5.6%
Zn
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2309
eV/atom
Formation energy
-0.1640
eV/atom
Corrected total energy
-57.4035
eV
Raw total energy
-57.4035
eV

Electronic Structure

Indirect band gap
0.1802
eV
Direct band gap
0.2483
eV
DOS at Fermi level
1.3481
Total magnetisation
2.0030
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

BaZnH4 TiH2 ZnH2

Computed at

2024-08-07 18:31:53.795717

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: agm006569748).

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 agm006569748
data_agm006569748
_cell_length_a     6.75711
_cell_length_b     6.75711
_cell_length_c     6.75711
_cell_angle_alpha  57.29390
_cell_angle_beta   57.29390
_cell_angle_gamma  57.29390
_cell_volume       204.56454
_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 0.38849 0.38849 0.38849 1.00000
  Ba2 Ba 0.61151 0.61151 0.61151 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  H1 H 0.68301 0.09175 0.68301 1.00000
  H2 H 0.09937 0.64255 0.09937 1.00000
  H3 H 0.64255 0.09937 0.09937 1.00000
  H4 H 0.09175 0.68301 0.68301 1.00000
  H5 H 0.09937 0.09937 0.64255 1.00000
  H6 H 0.68301 0.68301 0.09175 1.00000
  H7 H 0.31699 0.90825 0.31699 1.00000
  H8 H 0.90063 0.35745 0.90063 1.00000
  H9 H 0.35745 0.90063 0.90063 1.00000
  H10 H 0.90825 0.31699 0.31699 1.00000
  H11 H 0.90063 0.90063 0.35745 1.00000
  H12 H 0.31699 0.31699 0.90825 1.00000
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