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TaBe3

Alexandria ALEX

Alex-ID: agm005489232 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
TaBe3
Alex-ID
agm005489232
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
91.84
ų
Cell a
4.5118
Å
Cell b
4.5118
Å
Cell c
4.5118
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBe3
Ta
2.00 · 25.0%
Be
6.00 · 75.0%

Energy & Stability

Energy above hull
0.7551
eV/atom
Formation energy
0.5056
eV/atom
Corrected total energy
-42.0174
eV
Raw total energy
-42.0174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.4652
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

TaBe3

Computed at

2023-03-18 08:50:18.948438

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: agm005489232).

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 agm005489232
data_agm005489232
_cell_length_a     4.51177
_cell_length_b     4.51177
_cell_length_c     4.51177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.84208
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.75000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.50000 0.00000 1.00000
  Be3 Be 0.00000 0.75000 0.50000 1.00000
  Be4 Be 0.00000 0.25000 0.50000 1.00000
  Be5 Be 0.50000 0.00000 0.25000 1.00000
  Be6 Be 0.50000 0.00000 0.75000 1.00000
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