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Tb2Cu3Ir

Alexandria ALEX

Alex-ID: agm034455641 · Space group: Pc (#7)

Basic Information

Formula
Tb2Cu3Ir
Alex-ID
agm034455641
Elements
3
Sites
12
Space group
Pc (#7)
Crystal system
monoclinic
Volume
217.48
ų
Cell a
5.2132
Å
Cell b
7.5353
Å
Cell c
5.5446
Å
α angle
90.00
°
β angle
93.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Cu3Ir
Tb
4.00 · 33.3%
Cu
6.00 · 50.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-0.3109
eV/atom
Corrected total energy
-64.9414
eV
Raw total energy
-64.9414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
8.0915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2218_spg11

Decomposition

Tb2CuIr TbCu5 TbCuIr

Computed at

2025-04-13 20:21:54

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: agm034455641).

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 agm034455641
data_agm034455641
_cell_length_a     5.21319
_cell_length_b     7.53532
_cell_length_c     5.54458
_cell_angle_alpha  90.00000
_cell_angle_beta   93.14703
_cell_angle_gamma  90.00000
_cell_volume       217.47933
_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 0.40569 0.84044 0.25791 1.00000
  Tb2 Tb 0.40569 0.15956 0.75791 1.00000
  Tb3 Tb 0.10536 0.63687 0.73894 1.00000
  Tb4 Tb 0.10536 0.36313 0.23894 1.00000
  Cu1 Cu 0.90598 0.99216 0.50630 1.00000
  Cu2 Cu 0.90598 0.00784 0.00630 1.00000
  Cu3 Cu 0.61513 0.20515 0.27021 1.00000
  Cu4 Cu 0.61513 0.79485 0.77021 1.00000
  Cu5 Cu 0.89269 0.28420 0.72950 1.00000
  Cu6 Cu 0.89269 0.71580 0.22950 1.00000
  Ir1 Ir 0.57573 0.51059 0.49693 1.00000
  Ir2 Ir 0.57573 0.48941 0.99693 1.00000
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