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TaBeH2

Alexandria ALEX

Alex-ID: agm002069740 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
TaBeH2
Alex-ID
agm002069740
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
127.16
ų
Cell a
5.0297
Å
Cell b
3.3431
Å
Cell c
9.0329
Å
α angle
90.00
°
β angle
123.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBeH2
Ta
4.00 · 25.0%
Be
4.00 · 25.0%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.1294
eV/atom
Corrected total energy
-90.3040
eV
Raw total energy
-90.3040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0689
eV
DOS at Fermi level
2.2232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4856_spg8

Decomposition

TaH5 BeH2 TaBeH

Computed at

2021-11-08 23:41:36.737619

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: agm002069740).

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 agm002069740
data_agm002069740
_cell_length_a     5.02974
_cell_length_b     3.34313
_cell_length_c     9.03291
_cell_angle_alpha  90.00000
_cell_angle_beta   123.15831
_cell_angle_gamma  90.00000
_cell_volume       127.15585
_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 0.20170 0.00000 0.02168 1.00000
  Ta2 Ta 0.20170 0.50000 0.52168 1.00000
  Ta3 Ta 0.64404 0.00000 0.45253 1.00000
  Ta4 Ta 0.64404 0.50000 0.95253 1.00000
  Be1 Be 0.61421 0.00000 0.73779 1.00000
  Be2 Be 0.61421 0.50000 0.23779 1.00000
  Be3 Be 0.85858 0.00000 0.22435 1.00000
  Be4 Be 0.85858 0.50000 0.72435 1.00000
  H1 H 0.41051 0.00000 0.88437 1.00000
  H2 H 0.41051 0.50000 0.38437 1.00000
  H3 H 0.90549 0.00000 0.72514 1.00000
  H4 H 0.90549 0.50000 0.22514 1.00000
  H5 H 0.11052 0.00000 0.60112 1.00000
  H6 H 0.11052 0.50000 0.10112 1.00000
  H7 H 0.21059 0.00000 0.39898 1.00000
  H8 H 0.21059 0.50000 0.89898 1.00000
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