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Ba2Tc2Au

Alexandria ALEX

Alex-ID: agm005408138 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Tc2Au
Alex-ID
agm005408138
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
134.46
ų
Cell a
10.5850
Å
Cell b
10.5850
Å
Cell c
10.5850
Å
α angle
160.32
°
β angle
160.32
°
γ angle
27.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tc2Au
Ba
2.00 · 40.0%
Tc
2.00 · 40.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5313
eV/atom
Formation energy
0.2164
eV/atom
Corrected total energy
-26.7728
eV
Raw total energy
-26.7728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Ba2Au Tc

Computed at

2023-03-17 21:37:11.304794

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: agm005408138).

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 agm005408138
data_agm005408138
_cell_length_a     10.58500
_cell_length_b     10.58500
_cell_length_c     10.58500
_cell_angle_alpha  160.31857
_cell_angle_beta   160.31857
_cell_angle_gamma  27.97413
_cell_volume       134.46066
_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 0.61055 0.61055 0.00000 1.00000
  Ba2 Ba 0.38945 0.38945 0.00000 1.00000
  Tc1 Tc 0.25000 0.75000 0.50000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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