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Tb3Cu2

Alexandria ALEX

Alex-ID: agm007892071 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb3Cu2
Alex-ID
agm007892071
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.16
ų
Cell a
9.9267
Å
Cell b
9.9267
Å
Cell c
9.9267
Å
α angle
159.75
°
β angle
159.75
°
γ angle
28.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Cu2
Tb
3.00 · 60.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.1510
eV/atom
Corrected total energy
-22.9716
eV
Raw total energy
-22.9716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_136_spg44

Decomposition

TbCu Tb

Computed at

2025-04-16 14:26:28

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: agm007892071).

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 agm007892071
data_agm007892071
_cell_length_a     9.92669
_cell_length_b     9.92669
_cell_length_c     9.92669
_cell_angle_alpha  159.74652
_cell_angle_beta   159.74652
_cell_angle_gamma  28.79596
_cell_volume       117.16057
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.18017 0.18017 0.00000 1.00000
  Tb3 Tb 0.81983 0.81983 0.00000 1.00000
  Cu1 Cu 0.41029 0.41029 0.00000 1.00000
  Cu2 Cu 0.58971 0.58971 0.00000 1.00000
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