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BaTa2

Alexandria ALEX

Alex-ID: agm005437569 · Space group: Pnnm (#58)

Basic Information

Formula
BaTa2
Alex-ID
agm005437569
Elements
2
Sites
6
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
157.04
ų
Cell a
3.0142
Å
Cell b
6.1111
Å
Cell c
8.5255
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTa2
Ba
2.00 · 33.3%
Ta
4.00 · 66.7%

Energy & Stability

Energy above hull
1.2582
eV/atom
Formation energy
1.2582
eV/atom
Corrected total energy
-43.7068
eV
Raw total energy
-43.7068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
7.4391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_258_spg58

Decomposition

Ta Ba

Computed at

2023-03-18 06:45:03.445900

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: agm005437569).

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 agm005437569
data_agm005437569
_cell_length_a     3.01425
_cell_length_b     6.11111
_cell_length_c     8.52548
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.04247
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.77914 0.00000 0.36817 1.00000
  Ta2 Ta 0.22086 0.00000 0.63183 1.00000
  Ta3 Ta 0.27914 0.50000 0.13183 1.00000
  Ta4 Ta 0.72086 0.50000 0.86817 1.00000
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