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Ba2Ta

Alexandria ALEX

Alex-ID: agm005437568 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Ta
Alex-ID
agm005437568
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.37
ų
Cell a
7.2534
Å
Cell b
7.2534
Å
Cell c
9.8156
Å
α angle
70.43
°
β angle
70.43
°
γ angle
30.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ta
Ba
4.00 · 66.7%
Ta
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6734
eV/atom
Formation energy
0.6734
eV/atom
Corrected total energy
-27.3556
eV
Raw total energy
-27.3556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
7.2233
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_2551_spg8

Decomposition

Ta Ba

Computed at

2023-03-18 06:33:41.858442

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: agm005437568).

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 agm005437568
data_agm005437568
_cell_length_a     7.25336
_cell_length_b     7.25336
_cell_length_c     9.81562
_cell_angle_alpha  70.42755
_cell_angle_beta   70.42755
_cell_angle_gamma  30.02565
_cell_volume       242.36540
_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
  Ba1 Ba 0.67659 0.67659 0.84412 1.00000
  Ba2 Ba 0.02913 0.02913 0.30040 1.00000
  Ba3 Ba 0.97087 0.97087 0.69960 1.00000
  Ba4 Ba 0.32341 0.32341 0.15588 1.00000
  Ta1 Ta 0.31124 0.31124 0.52125 1.00000
  Ta2 Ta 0.68876 0.68876 0.47875 1.00000
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