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Ba2TaBe2

Alexandria ALEX

Alex-ID: agm002960199 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ba2TaBe2
Alex-ID
agm002960199
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
263.77
ų
Cell a
9.1295
Å
Cell b
9.1295
Å
Cell c
3.1648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TaBe2
Be
4.00 · 40.0%
Ba
4.00 · 40.0%
Ta
2.00 · 20.0%

Energy & Stability

Energy above hull
1.4738
eV/atom
Formation energy
1.3329
eV/atom
Corrected total energy
-32.9721
eV
Raw total energy
-32.9721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
9.9151
Total magnetisation
3.3742
μB

Additional Information

Prototype ID

AB2C2_138_spg127

Decomposition

Ta3Be2 Ba TaBe3

Computed at

2016-12-05 13:18:01

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: agm002960199).

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 agm002960199
data_agm002960199
_cell_length_a     9.12947
_cell_length_b     9.12947
_cell_length_c     3.16477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.77472
_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 0.08553 0.58553 0.50000 1.00000
  Be2 Be 0.58553 0.91447 0.50000 1.00000
  Be3 Be 0.91447 0.41447 0.50000 1.00000
  Be4 Be 0.41447 0.08553 0.50000 1.00000
  Ba1 Ba 0.30374 0.80374 0.00000 1.00000
  Ba2 Ba 0.80374 0.69626 0.00000 1.00000
  Ba3 Ba 0.69626 0.19626 0.00000 1.00000
  Ba4 Ba 0.19626 0.30374 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
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