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Tb3CuIr8

Alexandria ALEX

Alex-ID: agm005999815 · Space group: R3m (#160)

Basic Information

Formula
Tb3CuIr8
Alex-ID
agm005999815
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
213.39
ų
Cell a
5.3281
Å
Cell b
5.3281
Å
Cell c
9.2084
Å
α angle
73.18
°
β angle
73.18
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3CuIr8
Tb
3.00 · 25.0%
Cu
1.00 · 8.3%
Ir
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-0.5210
eV/atom
Corrected total energy
-95.1975
eV
Raw total energy
-95.1975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9175
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Ir Cu TbIr2

Computed at

2023-09-08 00:45:08.968639

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: agm005999815).

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 agm005999815
data_agm005999815
_cell_length_a     5.32811
_cell_length_b     5.32811
_cell_length_c     9.20845
_cell_angle_alpha  73.18361
_cell_angle_beta   73.18361
_cell_angle_gamma  60.00000
_cell_volume       213.38706
_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 0.62334 0.62334 0.12997 1.00000
  Tb2 Tb 0.00787 0.00787 0.97640 1.00000
  Tb3 Tb 0.49395 0.49395 0.51815 1.00000
  Cu1 Cu 0.13692 0.13692 0.58924 1.00000
  Ir1 Ir 0.56164 0.06175 0.81496 1.00000
  Ir2 Ir 0.06055 0.56042 0.31847 1.00000
  Ir3 Ir 0.56164 0.56164 0.81496 1.00000
  Ir4 Ir 0.06055 0.06055 0.31847 1.00000
  Ir5 Ir 0.81043 0.81043 0.56871 1.00000
  Ir6 Ir 0.31092 0.31092 0.06723 1.00000
  Ir7 Ir 0.06175 0.56164 0.81496 1.00000
  Ir8 Ir 0.56042 0.06055 0.31847 1.00000
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