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Ta2BH7

Alexandria ALEX

Alex-ID: agm006197843 · Space group: P1 (#1)

Basic Information

Formula
Ta2BH7
Alex-ID
agm006197843
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
76.91
ų
Cell a
5.1445
Å
Cell b
5.1046
Å
Cell c
5.1494
Å
α angle
115.27
°
β angle
65.19
°
γ angle
140.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2BH7
H
7.00 · 70.0%
B
1.00 · 10.0%
Ta
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2106
eV/atom
Formation energy
-0.0206
eV/atom
Corrected total energy
-53.2671
eV
Raw total energy
-53.2671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2469
eV
DOS at Fermi level
1.9230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1116_spg8

Decomposition

TaH5 TaB H2

Computed at

2023-10-25 03:00:57

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: agm006197843).

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 agm006197843
data_agm006197843
_cell_length_a     5.14454
_cell_length_b     5.10457
_cell_length_c     5.14939
_cell_angle_alpha  115.27246
_cell_angle_beta   65.19381
_cell_angle_gamma  140.44265
_cell_volume       76.91100
_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
  H1 H 0.27857 0.97139 0.44226 1.00000
  H2 H 0.84742 0.84475 0.78294 1.00000
  H3 H 0.34036 0.37244 0.79054 1.00000
  H4 H 0.07154 0.15976 0.18484 1.00000
  H5 H 0.49550 0.75863 0.49613 1.00000
  H6 H 0.63861 0.46167 0.11349 1.00000
  H7 H 0.90432 0.35455 0.71840 1.00000
  B1 B 0.87375 0.39204 0.00372 1.00000
  Ta1 Ta 0.29804 0.97662 0.80257 1.00000
  Ta2 Ta 0.48429 0.76554 0.13329 1.00000
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