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TaBH6

Alexandria ALEX

Alex-ID: agm109596296 · Space group: Amm2 (#38)

Basic Information

Formula
TaBH6
Alex-ID
agm109596296
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
75.79
ų
Cell a
2.6457
Å
Cell b
6.5471
Å
Cell c
4.5720
Å
α angle
90.00
°
β angle
73.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBH6
Ta
1.00 · 12.5%
B
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2361
eV/atom
Formation energy
0.0324
eV/atom
Corrected total energy
-37.7091
eV
Raw total energy
-37.7091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6115
eV
DOS at Fermi level
0.5669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2179_spg38

Decomposition

TaB H2

Computed at

2025-06-25 20:50:34

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: agm109596296).

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 agm109596296
data_agm109596296
_cell_length_a     2.64568
_cell_length_b     6.54708
_cell_length_c     4.57199
_cell_angle_alpha  90.00000
_cell_angle_beta   73.13190
_cell_angle_gamma  90.00000
_cell_volume       75.78644
_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
  Ta1 Ta 0.22802 0.50000 0.24172 1.00000
  B1 B 0.49685 0.50000 0.70359 1.00000
  H1 H 0.41555 0.33960 0.86673 1.00000
  H2 H 0.41555 0.66040 0.86673 1.00000
  H3 H 0.72806 0.28007 0.24158 1.00000
  H4 H 0.72806 0.71993 0.24158 1.00000
  H5 H 0.03713 0.00000 0.61688 1.00000
  H6 H 0.95156 0.00000 0.78847 1.00000
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