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Tb(HfCu3)2

Alexandria ALEX

Alex-ID: agm005609649 · Space group: P6/mmm (#191)

Basic Information

Formula
Tb(HfCu3)2
Alex-ID
agm005609649
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
144.83
ų
Cell a
3.0549
Å
Cell b
7.3987
Å
Cell c
7.3987
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(HfCu3)2
Tb
1.00 · 11.1%
Hf
2.00 · 22.2%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.0983
eV/atom
Corrected total energy
-50.3835
eV
Raw total energy
-50.3835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Hf3Cu8 TbCu2 Hf7Cu10

Computed at

2023-07-06 23:34:13.903860

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: agm005609649).

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 agm005609649
data_agm005609649
_cell_length_a     3.05493
_cell_length_b     7.39873
_cell_length_c     7.39873
_cell_angle_alpha  119.99999
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00002
_cell_volume       144.82616
_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 1.00000 1.00000
  Hf1 Hf 0.00000 0.33333 0.66667 1.00000
  Hf2 Hf 1.00000 0.66667 0.33333 1.00000
  Cu1 Cu 0.50000 0.33772 0.33772 1.00000
  Cu2 Cu 0.50000 0.66228 0.66228 1.00000
  Cu3 Cu 0.50000 1.00000 0.66228 1.00000
  Cu4 Cu 0.50000 0.66228 1.00000 1.00000
  Cu5 Cu 0.50000 0.33772 1.00000 1.00000
  Cu6 Cu 0.50000 0.00000 0.33772 1.00000
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