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Tb(Zn3Cu2)2

Alexandria ALEX

Alex-ID: agm003661875 · Space group: P-6m2 (#187)

Basic Information

Formula
Tb(Zn3Cu2)2
Alex-ID
agm003661875
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
170.35
ų
Cell a
4.0162
Å
Cell b
6.9984
Å
Cell c
6.9984
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Zn3Cu2)2
Tb
1.00 · 9.1%
Zn
6.00 · 54.5%
Cu
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.1310
eV/atom
Corrected total energy
-30.3822
eV
Raw total energy
-30.3822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

TbZn3Cu2 TbZn9Cu2 Cu

Computed at

2022-04-26 12:40:57.345746

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: agm003661875).

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 agm003661875
data_agm003661875
_cell_length_a     4.01621
_cell_length_b     6.99838
_cell_length_c     6.99838
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.34987
_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
  Zn1 Zn 0.00000 0.53594 0.07187 1.00000
  Zn2 Zn 0.50000 0.59312 0.79656 1.00000
  Zn3 Zn 0.00000 0.53594 0.46406 1.00000
  Zn4 Zn 0.00000 0.92813 0.46406 1.00000
  Zn5 Zn 0.50000 0.20344 0.79656 1.00000
  Zn6 Zn 0.50000 0.20344 0.40689 1.00000
  Cu1 Cu 0.50000 0.79430 0.58860 1.00000
  Cu2 Cu 0.50000 0.41140 0.20570 1.00000
  Cu3 Cu 0.50000 0.79430 0.20570 1.00000
  Cu4 Cu 0.00000 0.33333 0.66667 1.00000
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