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Tb4TcSb

Alexandria ALEX

Alex-ID: agm014102157 · Space group: C2/c (#15)

Basic Information

Formula
Tb4TcSb
Alex-ID
agm014102157
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
339.71
ų
Cell a
6.2276
Å
Cell b
8.0796
Å
Cell c
8.0700
Å
α angle
112.77
°
β angle
103.47
°
γ angle
103.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4TcSb
Tb
8.00 · 66.7%
Tc
2.00 · 16.7%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.4516
eV/atom
Corrected total energy
-71.4539
eV
Raw total energy
-71.4539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
10.0843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_562_spg9

Decomposition

Tb6TcSb2 Tb3Tc TbTc2

Computed at

2025-03-07 20:35:16

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: agm014102157).

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 agm014102157
data_agm014102157
_cell_length_a     6.22761
_cell_length_b     8.07961
_cell_length_c     8.07002
_cell_angle_alpha  112.77348
_cell_angle_beta   103.47034
_cell_angle_gamma  103.44405
_cell_volume       339.71110
_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 0.16488 0.21009 0.34967 1.00000
  Tb2 Tb 0.93170 0.71922 0.05840 1.00000
  Tb3 Tb 0.33551 0.65036 0.79036 1.00000
  Tb4 Tb 0.56942 0.94277 0.28177 1.00000
  Tb5 Tb 0.43058 0.05723 0.71823 1.00000
  Tb6 Tb 0.66449 0.34964 0.20964 1.00000
  Tb7 Tb 0.06830 0.28078 0.94160 1.00000
  Tb8 Tb 0.83512 0.78991 0.65033 1.00000
  Tc1 Tc 0.74992 0.00098 0.99894 1.00000
  Tc2 Tc 0.25008 0.99902 0.00106 1.00000
  Sb1 Sb 0.25055 0.62691 0.37224 1.00000
  Sb2 Sb 0.74945 0.37309 0.62776 1.00000
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