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Ba5Ta3

Alexandria ALEX

Alex-ID: agm005493600 · Space group: Cmmm (#65)

Basic Information

Formula
Ba5Ta3
Alex-ID
agm005493600
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
338.02
ų
Cell a
8.5891
Å
Cell b
8.5891
Å
Cell c
4.5822
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Ta3
Ba
5.00 · 62.5%
Ta
3.00 · 37.5%

Energy & Stability

Energy above hull
0.8499
eV/atom
Formation energy
0.8499
eV/atom
Corrected total energy
-38.3728
eV
Raw total energy
-38.3728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1313
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B5_182_spg65

Decomposition

Ta Ba

Computed at

2023-03-18 08:40:52.331432

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: agm005493600).

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 agm005493600
data_agm005493600
_cell_length_a     8.58911
_cell_length_b     8.58911
_cell_length_c     4.58216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.56323
_cell_volume       338.02312
_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 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.25444 0.25444 0.50000 1.00000
  Ba5 Ba 0.74556 0.74556 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.61398 0.38602 0.50000 1.00000
  Ta3 Ta 0.38602 0.61398 0.50000 1.00000
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