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Tb4Al12Tc

Alexandria ALEX

Alex-ID: agm006019643 · Space group: Im-3m (#229)

Basic Information

Formula
Tb4Al12Tc
Alex-ID
agm006019643
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
328.03
ų
Cell a
7.5251
Å
Cell b
7.5251
Å
Cell c
7.5251
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Al12Tc
Tb
4.00 · 23.5%
Al
12.00 · 70.6%
Tc
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.4462
eV/atom
Corrected total energy
-81.4270
eV
Raw total energy
-81.4270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9055
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

Tb(Al5Tc)2 TbAl2

Computed at

2023-08-07 15:45:09.852832

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: agm006019643).

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 agm006019643
data_agm006019643
_cell_length_a     7.52511
_cell_length_b     7.52511
_cell_length_c     7.52511
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47123
_cell_angle_gamma  109.47122
_cell_volume       328.03176
_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
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Tb4 Tb 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.28766 0.28766 1.00000
  Al2 Al 1.00000 0.71234 0.71234 1.00000
  Al3 Al 0.71234 0.71234 0.00000 1.00000
  Al4 Al 0.28766 0.28766 1.00000 1.00000
  Al5 Al 0.28766 1.00000 0.28766 1.00000
  Al6 Al 0.71234 0.00000 0.71234 1.00000
  Al7 Al 0.50000 0.25000 0.75000 1.00000
  Al8 Al 0.50000 0.75000 0.25000 1.00000
  Al9 Al 0.75000 0.25000 0.50000 1.00000
  Al10 Al 0.25000 0.75000 0.50000 1.00000
  Al11 Al 0.75000 0.50000 0.25000 1.00000
  Al12 Al 0.25000 0.50000 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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