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TaBe3H8

Alexandria ALEX

Alex-ID: agm076119260 · Space group: Cm (#8)

Basic Information

Formula
TaBe3H8
Alex-ID
agm076119260
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
109.33
ų
Cell a
5.3264
Å
Cell b
5.7497
Å
Cell c
4.5726
Å
α angle
99.87
°
β angle
119.72
°
γ angle
105.37
°

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
0.1087
eV/atom
Formation energy
-0.0603
eV/atom
Corrected total energy
-49.6722
eV
Raw total energy
-49.6722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_1233_spg8

Decomposition

TaH5 BeH2 TaBeH

Computed at

2025-05-27 21:45:51

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: agm076119260).

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 agm076119260
data_agm076119260
_cell_length_a     5.32639
_cell_length_b     5.74970
_cell_length_c     4.57262
_cell_angle_alpha  99.86948
_cell_angle_beta   119.71966
_cell_angle_gamma  105.36808
_cell_volume       109.33399
_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 0.04957 0.99995 0.10747 1.00000
  Be1 Be 0.20051 0.19251 0.72541 1.00000
  Be2 Be 0.00837 0.80745 0.53135 1.00000
  Be3 Be 0.52472 0.00020 0.66088 1.00000
  H1 H 0.93752 0.67423 0.18253 1.00000
  H2 H 0.28195 0.31149 0.08242 1.00000
  H3 H 0.82547 0.20916 0.97833 1.00000
  H4 H 0.96980 0.68842 0.76782 1.00000
  H5 H 0.61578 0.79101 0.76695 1.00000
  H6 H 0.86777 0.99981 0.38001 1.00000
  H7 H 0.45450 0.00013 0.30531 1.00000
  H8 H 0.26405 0.32563 0.51152 1.00000
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