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Ba4Tc5

Alexandria ALEX

Alex-ID: agm005503211 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba4Tc5
Alex-ID
agm005503211
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
287.21
ų
Cell a
8.9358
Å
Cell b
8.9358
Å
Cell c
8.9358
Å
α angle
92.54
°
β angle
92.54
°
γ angle
155.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Tc5
Ba
4.00 · 44.4%
Tc
5.00 · 55.6%

Energy & Stability

Energy above hull
1.0462
eV/atom
Formation energy
1.0462
eV/atom
Corrected total energy
-50.1050
eV
Raw total energy
-50.1050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
13.3046
Total magnetisation
2.3707
μB

Additional Information

Prototype ID

A4B5_113_spg139

Decomposition

Tc Ba

Computed at

2023-03-19 15:55:07.032629

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: agm005503211).

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 agm005503211
data_agm005503211
_cell_length_a     8.93584
_cell_length_b     8.93584
_cell_length_c     8.93584
_cell_angle_alpha  92.54213
_cell_angle_beta   92.54213
_cell_angle_gamma  155.68450
_cell_volume       287.21017
_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 0.72658 0.00000 0.72658 1.00000
  Ba2 Ba 0.27342 0.00000 0.27342 1.00000
  Ba3 Ba 0.00000 0.27342 0.27342 1.00000
  Ba4 Ba 0.00000 0.72658 0.72658 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.71009 0.28991 0.00000 1.00000
  Tc3 Tc 0.28991 0.71009 0.00000 1.00000
  Tc4 Tc 0.28991 0.28991 0.57982 1.00000
  Tc5 Tc 0.71009 0.71009 0.42018 1.00000
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