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Ba5Tc

Alexandria ALEX

Alex-ID: agm005463572 · Space group: Cm (#8)

Basic Information

Formula
Ba5Tc
Alex-ID
agm005463572
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
311.52
ų
Cell a
7.7253
Å
Cell b
7.7253
Å
Cell c
9.9463
Å
α angle
79.50
°
β angle
79.50
°
γ angle
32.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Tc
Ba
5.00 · 83.3%
Tc
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4375
eV/atom
Formation energy
0.4375
eV/atom
Corrected total energy
-17.3550
eV
Raw total energy
-17.3550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
9.4373
Total magnetisation
1.2994
μB

Additional Information

Prototype ID

AB5_39_spg8

Decomposition

Tc Ba

Computed at

2023-03-22 01:05:20.962315

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: agm005463572).

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 agm005463572
data_agm005463572
_cell_length_a     7.72525
_cell_length_b     7.72525
_cell_length_c     9.94631
_cell_angle_alpha  79.49810
_cell_angle_beta   79.49810
_cell_angle_gamma  32.31112
_cell_volume       311.51943
_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 0.07869 0.07869 0.01636 1.00000
  Ba2 Ba 0.69493 0.69493 0.66481 1.00000
  Ba3 Ba 0.28194 0.28194 0.22113 1.00000
  Ba4 Ba 0.38010 0.38010 0.83096 1.00000
  Ba5 Ba 0.98923 0.98923 0.45139 1.00000
  Tc1 Tc 0.74177 0.74177 0.98202 1.00000
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