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TaBe3H8

Alexandria ALEX

Alex-ID: agm076119259 · Space group: P1 (#1)

Basic Information

Formula
TaBe3H8
Alex-ID
agm076119259
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.71
ų
Cell a
4.2099
Å
Cell b
4.7981
Å
Cell c
5.7801
Å
α angle
115.67
°
β angle
112.54
°
γ angle
104.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBe3H8
Ta
1.00 · 8.3%
Be
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
-0.0098
eV/atom
Corrected total energy
-49.0663
eV
Raw total energy
-49.0663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_342_spg8

Decomposition

TaH5 BeH2 TaBeH

Computed at

2025-05-27 06:48:54

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: agm076119259).

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 agm076119259
data_agm076119259
_cell_length_a     4.20986
_cell_length_b     4.79807
_cell_length_c     5.78012
_cell_angle_alpha  115.67273
_cell_angle_beta   112.54245
_cell_angle_gamma  104.00535
_cell_volume       84.70753
_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 0.04344 0.07346 0.99587 1.00000
  Be1 Be 0.31698 0.62029 0.91710 1.00000
  Be2 Be 0.83065 0.44924 0.33199 1.00000
  Be3 Be 0.29926 0.76696 0.35217 1.00000
  H1 H 0.99468 0.79327 0.39353 1.00000
  H2 H 0.48082 0.48327 0.33496 1.00000
  H3 H 0.64565 0.04799 0.67318 1.00000
  H4 H 0.00882 0.63306 0.69099 1.00000
  H5 H 0.65821 0.66830 0.89558 1.00000
  H6 H 0.27694 0.27603 0.85436 1.00000
  H7 H 0.38739 0.94297 0.20822 1.00000
  H8 H 0.05716 0.24516 0.35205 1.00000
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