Navigation

HEAS Data Platform · Materials Science Database

Tb(AlZn3)2

Alexandria ALEX

Alex-ID: agm005676745 · Space group: Fd-3m (#227)

Basic Information

Formula
Tb(AlZn3)2
Alex-ID
agm005676745
Elements
3
Sites
18
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
401.70
ų
Cell a
8.2821
Å
Cell b
8.2820
Å
Cell c
8.2821
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(AlZn3)2
Tb
2.00 · 11.1%
Al
4.00 · 22.2%
Zn
12.00 · 66.7%

Energy & Stability

Energy above hull
0.5905
eV/atom
Formation energy
0.3457
eV/atom
Corrected total energy
-33.3634
eV
Raw total energy
-33.3634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1476_spg227

Decomposition

TbZn11 Al3Zn4 Tb(AlZn)2

Computed at

2023-07-06 10:16:02.030467

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: agm005676745).

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 agm005676745
data_agm005676745
_cell_length_a     8.28206
_cell_length_b     8.28204
_cell_length_c     8.28214
_cell_angle_alpha  59.99974
_cell_angle_beta   59.99956
_cell_angle_gamma  60.00070
_cell_volume       401.70134
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.75000 0.75000 0.75000 1.00000
  Al1 Al 0.12500 0.12500 0.12500 1.00000
  Al2 Al 0.12500 0.62500 0.12500 1.00000
  Al3 Al 0.12500 0.12500 0.62500 1.00000
  Al4 Al 0.62500 0.12500 0.12500 1.00000
  Zn1 Zn 0.25073 0.25073 0.74927 1.00000
  Zn2 Zn 0.74927 0.74927 0.25073 1.00000
  Zn3 Zn 0.25074 0.74926 0.25074 1.00000
  Zn4 Zn 0.25074 0.74926 0.74926 1.00000
  Zn5 Zn 0.50073 0.50073 0.99927 1.00000
  Zn6 Zn 0.50074 0.99926 0.99926 1.00000
  Zn7 Zn 0.74926 0.25074 0.74926 1.00000
  Zn8 Zn 0.99927 0.99927 0.50073 1.00000
  Zn9 Zn 0.50074 0.99926 0.50074 1.00000
  Zn10 Zn 0.99926 0.50074 0.50074 1.00000
  Zn11 Zn 0.74926 0.25074 0.25074 1.00000
  Zn12 Zn 0.99926 0.50074 0.99926 1.00000
Get direct link