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TaBeH2

Alexandria ALEX

Alex-ID: agm002069736 · Space group: P1 (#1)

Basic Information

Formula
TaBeH2
Alex-ID
agm002069736
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
64.88
ų
Cell a
3.4340
Å
Cell b
4.8309
Å
Cell c
4.8720
Å
α angle
104.04
°
β angle
109.70
°
γ angle
110.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBeH2
Ta
2.00 · 25.0%
Be
2.00 · 25.0%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1645
eV/atom
Formation energy
-0.0941
eV/atom
Corrected total energy
-44.8698
eV
Raw total energy
-44.8698
eV

Electronic Structure

Indirect band gap
0.0483
eV
Direct band gap
0.3088
eV
DOS at Fermi level
1.1894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4852_spg1

Decomposition

TaH5 BeH2 TaBeH

Computed at

2021-11-08 23:39:27.744380

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: agm002069736).

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 agm002069736
data_agm002069736
_cell_length_a     3.43398
_cell_length_b     4.83093
_cell_length_c     4.87204
_cell_angle_alpha  104.04346
_cell_angle_beta   109.69666
_cell_angle_gamma  110.72284
_cell_volume       64.88262
_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 0.16682 0.22571 0.17177 1.00000
  Ta2 Ta 0.18409 0.61457 0.74667 1.00000
  Be1 Be 0.90086 0.64785 0.20586 1.00000
  Be2 Be 0.66228 0.93365 0.46713 1.00000
  H1 H 0.51462 0.35321 0.60782 1.00000
  H2 H 0.41854 0.35992 0.92111 1.00000
  H3 H 0.56909 0.04361 0.79438 1.00000
  H4 H 0.87172 0.77713 0.94897 1.00000
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