Navigation

HEAS Data Platform · Materials Science Database

Ta2Be3Ga

Alexandria ALEX

Alex-ID: agm005684013 · Space group: Fmmm (#69)

Basic Information

Formula
Ta2Be3Ga
Alex-ID
agm005684013
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
151.78
ų
Cell a
4.8657
Å
Cell b
4.8657
Å
Cell c
7.2404
Å
α angle
105.19
°
β angle
105.19
°
γ angle
102.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Be3Ga
Ta
4.00 · 33.3%
Be
6.00 · 50.0%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-0.1763
eV/atom
Corrected total energy
-77.9420
eV
Raw total energy
-77.9420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
2.3257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_194_spg69

Decomposition

Ta2Be3Ga

Computed at

2023-08-07 05:31:18.636643

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: agm005684013).

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 agm005684013
data_agm005684013
_cell_length_a     4.86567
_cell_length_b     4.86567
_cell_length_c     7.24039
_cell_angle_alpha  105.19458
_cell_angle_beta   105.19458
_cell_angle_gamma  102.70709
_cell_volume       151.77701
_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 0.25000 0.75000 0.50000 1.00000
  Ta2 Ta 0.75593 0.75593 0.00000 1.00000
  Ta3 Ta 0.75000 0.25000 0.50000 1.00000
  Ta4 Ta 0.24407 0.24407 1.00000 1.00000
  Be1 Be 0.32312 0.83822 0.16135 1.00000
  Be2 Be 0.16178 0.67688 0.83865 1.00000
  Be3 Be 0.67688 0.16178 0.83865 1.00000
  Be4 Be 0.83822 0.32312 0.16135 1.00000
  Be5 Be 0.16208 0.16208 0.32415 1.00000
  Be6 Be 0.83792 0.83792 0.67585 1.00000
  Ga1 Ga 0.66584 0.66584 0.33169 1.00000
  Ga2 Ga 0.33416 0.33416 0.66831 1.00000
Get direct link