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Ti(BH4)2

Alexandria ALEX

Alex-ID: agm005959862 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ti(BH4)2
Alex-ID
agm005959862
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
201.17
ų
Cell a
5.7667
Å
Cell b
7.0283
Å
Cell c
7.1807
Å
α angle
50.69
°
β angle
66.33
°
γ angle
65.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(BH4)2
Ti
2.00 · 9.1%
B
4.00 · 18.2%
H
16.00 · 72.7%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.2071
eV/atom
Corrected total energy
-98.8911
eV
Raw total energy
-98.8911
eV

Electronic Structure

Indirect band gap
0.2680
eV
Direct band gap
0.4408
eV
DOS at Fermi level
1.8889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_961_spg15

Decomposition

BH9 TiB2 TiH2

Computed at

2023-07-10 11:24:57.405258

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: agm005959862).

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 agm005959862
data_agm005959862
_cell_length_a     5.76666
_cell_length_b     7.02827
_cell_length_c     7.18065
_cell_angle_alpha  50.68754
_cell_angle_beta   66.32540
_cell_angle_gamma  65.77960
_cell_volume       201.17008
_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 0.99963 0.75000 0.25000 1.00000
  Ti2 Ti 0.00037 0.25000 0.75000 1.00000
  B1 B 0.87499 0.86505 0.92228 1.00000
  B2 B 0.33768 0.36505 0.42228 1.00000
  B3 B 0.66232 0.63495 0.57772 1.00000
  B4 B 0.12501 0.13495 0.07772 1.00000
  H1 H 0.44429 0.75545 0.59270 1.00000
  H2 H 0.12457 0.92901 0.29024 1.00000
  H3 H 0.72640 0.91964 0.07388 1.00000
  H4 H 0.16907 0.27814 0.44483 1.00000
  H5 H 0.27360 0.08036 0.92612 1.00000
  H6 H 0.89205 0.22186 0.05517 1.00000
  H7 H 0.83093 0.72186 0.55517 1.00000
  H8 H 0.28008 0.41964 0.57388 1.00000
  H9 H 0.10795 0.77814 0.94483 1.00000
  H10 H 0.79245 0.74455 0.90730 1.00000
  H11 H 0.65619 0.42901 0.79024 1.00000
  H12 H 0.34381 0.57099 0.20976 1.00000
  H13 H 0.20755 0.25545 0.09270 1.00000
  H14 H 0.71992 0.58036 0.42612 1.00000
  H15 H 0.55571 0.24455 0.40730 1.00000
  H16 H 0.87543 0.07099 0.70976 1.00000
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