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Tb4Ag2IrAu

Alexandria ALEX

Alex-ID: agm047375582 · Space group: R-3m (#166)

Basic Information

Formula
Tb4Ag2IrAu
Alex-ID
agm047375582
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.85
ų
Cell a
8.7533
Å
Cell b
8.7533
Å
Cell c
8.7533
Å
α angle
33.69
°
β angle
33.69
°
γ angle
33.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Ag2IrAu
Tb
4.00 · 50.0%
Ag
2.00 · 25.0%
Ir
1.00 · 12.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.5960
eV/atom
Corrected total energy
-41.1381
eV
Raw total energy
-41.1381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Tb5Ag4Au TbAg2 Tb5Ir3 TbAu

Computed at

2025-01-22 05:00:05

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: agm047375582).

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 agm047375582
data_agm047375582
_cell_length_a     8.75332
_cell_length_b     8.75332
_cell_length_c     8.75332
_cell_angle_alpha  33.69012
_cell_angle_beta   33.69012
_cell_angle_gamma  33.69012
_cell_volume       183.85456
_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 0.61953 0.61953 0.61953 1.00000
  Tb2 Tb 0.12951 0.12951 0.12951 1.00000
  Tb3 Tb 0.87049 0.87049 0.87049 1.00000
  Tb4 Tb 0.38047 0.38047 0.38047 1.00000
  Ag1 Ag 0.25365 0.25365 0.25365 1.00000
  Ag2 Ag 0.74635 0.74635 0.74635 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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