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Tb7Al5Au

Alexandria ALEX

Alex-ID: agm003679950 · Space group: Imm2 (#44)

Basic Information

Formula
Tb7Al5Au
Alex-ID
agm003679950
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
325.97
ų
Cell a
6.3386
Å
Cell b
7.8545
Å
Cell c
7.8545
Å
α angle
76.08
°
β angle
66.20
°
γ angle
66.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Al5Au
Tb
7.00 · 53.8%
Al
5.00 · 38.5%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2065
eV/atom
Formation energy
-0.2570
eV/atom
Corrected total energy
-57.7724
eV
Raw total energy
-57.7724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

TbAl Tb2Au

Computed at

2022-04-10 05:47:03.534547

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: agm003679950).

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 agm003679950
data_agm003679950
_cell_length_a     6.33862
_cell_length_b     7.85452
_cell_length_c     7.85452
_cell_angle_alpha  76.07635
_cell_angle_beta   66.20278
_cell_angle_gamma  66.20278
_cell_volume       325.96609
_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 0.60970 0.39030 0.39030 1.00000
  Tb2 Tb 0.24021 0.75979 0.75979 1.00000
  Tb3 Tb 0.02257 0.27876 0.67610 1.00000
  Tb4 Tb 0.02257 0.67610 0.27876 1.00000
  Tb5 Tb 0.27725 0.22275 0.22275 1.00000
  Tb6 Tb 0.52550 0.80532 0.14368 1.00000
  Tb7 Tb 0.52550 0.14368 0.80532 1.00000
  Al1 Al 0.55391 0.98604 0.47489 1.00000
  Al2 Al 0.98516 0.98604 0.47489 1.00000
  Al3 Al 0.55391 0.47489 0.98604 1.00000
  Al4 Al 0.98516 0.47489 0.98604 1.00000
  Al5 Al 0.78232 0.71768 0.71768 1.00000
  Au1 Au 0.91623 0.08377 0.08377 1.00000
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