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Tb5SbAu2

Alexandria ALEX

Alex-ID: agm005267434 · Space group: I4/mcm (#140)

Basic Information

Formula
Tb5SbAu2
Alex-ID
agm005267434
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
478.90
ų
Cell a
10.1713
Å
Cell b
10.1713
Å
Cell c
10.1713
Å
α angle
137.26
°
β angle
137.26
°
γ angle
62.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5SbAu2
Tb
10.00 · 62.5%
Sb
2.00 · 12.5%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3584
eV/atom
Formation energy
-0.4123
eV/atom
Corrected total energy
-74.2750
eV
Raw total energy
-74.2749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
18.9589
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C5_249_spg140

Decomposition

Tb5Sb3 Tb2Au TbAu

Computed at

2023-05-07 10:32:07.080807

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: agm005267434).

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 agm005267434
data_agm005267434
_cell_length_a     10.17133
_cell_length_b     10.17133
_cell_length_c     10.17133
_cell_angle_alpha  137.26355
_cell_angle_beta   137.26355
_cell_angle_gamma  62.03280
_cell_volume       478.90122
_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 0.16903 0.99888 0.50000 1.00000
  Tb2 Tb 0.83097 0.00112 0.50000 1.00000
  Tb3 Tb 0.33097 0.83097 0.82985 1.00000
  Tb4 Tb 0.00112 0.50112 0.17015 1.00000
  Tb5 Tb 0.66903 0.16903 0.17015 1.00000
  Tb6 Tb 0.49888 0.66903 0.50000 1.00000
  Tb7 Tb 0.99888 0.49888 0.82985 1.00000
  Tb8 Tb 0.50000 0.50000 0.00000 1.00000
  Tb9 Tb 0.00000 0.00000 0.00000 1.00000
  Tb10 Tb 0.50112 0.33097 0.50000 1.00000
  Sb1 Sb 0.25000 0.25000 0.00000 1.00000
  Sb2 Sb 0.75000 0.75000 0.00000 1.00000
  Au1 Au 0.37270 0.12730 0.50000 1.00000
  Au2 Au 0.12730 0.62730 0.75460 1.00000
  Au3 Au 0.87270 0.37270 0.24540 1.00000
  Au4 Au 0.62730 0.87270 0.50000 1.00000
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