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TbCuIr

Alexandria ALEX

Alex-ID: agm005691384 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TbCuIr
Alex-ID
agm005691384
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
104.44
ų
Cell a
4.9996
Å
Cell b
5.3008
Å
Cell c
5.3008
Å
α angle
63.23
°
β angle
61.86
°
γ angle
61.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCuIr
Tb
2.00 · 33.3%
Cu
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5485
eV/atom
Corrected total energy
-38.5978
eV
Raw total energy
-38.5978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
3.4724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

TbCuIr

Computed at

2023-06-17 06:56:39.606571

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: agm005691384).

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 agm005691384
data_agm005691384
_cell_length_a     4.99960
_cell_length_b     5.30082
_cell_length_c     5.30082
_cell_angle_alpha  63.22872
_cell_angle_beta   61.86261
_cell_angle_gamma  61.86261
_cell_volume       104.43724
_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 0.87556 0.37444 0.37444 1.00000
  Tb2 Tb 0.12444 0.62556 0.62556 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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