Navigation

HEAS Data Platform · Materials Science Database

Tb4AlAg2Ir

Alexandria ALEX

Alex-ID: agm045714830 · Space group: R-3m (#166)

Basic Information

Formula
Tb4AlAg2Ir
Alex-ID
agm045714830
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.18
ų
Cell a
8.7925
Å
Cell b
8.7925
Å
Cell c
8.7925
Å
α angle
33.58
°
β angle
33.58
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4AlAg2Ir
Tb
4.00 · 50.0%
Al
1.00 · 12.5%
Ag
2.00 · 25.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.5045
eV/atom
Corrected total energy
-40.8742
eV
Raw total energy
-40.8742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
3.4323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Tb4AlIr TbAg TbAlIr

Computed at

2025-06-30 17:36:39

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: agm045714830).

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 agm045714830
data_agm045714830
_cell_length_a     8.79249
_cell_length_b     8.79249
_cell_length_c     8.79249
_cell_angle_alpha  33.57526
_cell_angle_beta   33.57526
_cell_angle_gamma  33.57526
_cell_volume       185.17868
_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 0.61626 0.61626 0.61626 1.00000
  Tb2 Tb 0.13103 0.13103 0.13103 1.00000
  Tb3 Tb 0.86897 0.86897 0.86897 1.00000
  Tb4 Tb 0.38374 0.38374 0.38374 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.26136 0.26136 0.26136 1.00000
  Ag2 Ag 0.73864 0.73864 0.73864 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
Get direct link