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Ta2Be2H5

Alexandria ALEX

Alex-ID: agm007185137 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Be2H5
Alex-ID
agm007185137
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
72.50
ų
Cell a
2.7705
Å
Cell b
6.1925
Å
Cell c
4.7197
Å
α angle
112.65
°
β angle
90.00
°
γ angle
102.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Be2H5
Be
2.00 · 22.2%
H
5.00 · 55.6%
Ta
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2867
eV/atom
Formation energy
0.0542
eV/atom
Corrected total energy
-46.8689
eV
Raw total energy
-46.8689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_499_spg12

Decomposition

TaH5 BeH2 TaBeH

Computed at

2024-01-03 09:19:09.185475

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: agm007185137).

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 agm007185137
data_agm007185137
_cell_length_a     2.77053
_cell_length_b     6.19254
_cell_length_c     4.71967
_cell_angle_alpha  112.65493
_cell_angle_beta   90.00000
_cell_angle_gamma  102.92638
_cell_volume       72.49717
_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
  Be1 Be 0.39395 0.78792 0.69101 1.00000
  Be2 Be 0.60605 0.21208 0.30899 1.00000
  H1 H 0.31795 0.63590 0.91237 1.00000
  H2 H 0.68205 0.36410 0.08763 1.00000
  H3 H 0.18076 0.36152 0.48842 1.00000
  H4 H 0.81924 0.63848 0.51158 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.10185 0.20369 0.76356 1.00000
  Ta2 Ta 0.89816 0.79631 0.23644 1.00000
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