Navigation

HEAS Data Platform · Materials Science Database

Tb6Zn2Pd

Alexandria ALEX

Alex-ID: agm005804905 · Space group: Immm (#71)

Basic Information

Formula
Tb6Zn2Pd
Alex-ID
agm005804905
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
468.48
ų
Cell a
8.4786
Å
Cell b
8.4786
Å
Cell c
8.4786
Å
α angle
110.39
°
β angle
111.11
°
γ angle
106.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Zn2Pd
Tb
12.00 · 66.7%
Zn
4.00 · 22.2%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.2964
eV/atom
Corrected total energy
-76.4215
eV
Raw total energy
-76.4215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
17.5268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Tb3Zn2Pd Tb2Zn Tb3Pd

Computed at

2023-07-10 16:30:16.254884

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: agm005804905).

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 agm005804905
data_agm005804905
_cell_length_a     8.47855
_cell_length_b     8.47855
_cell_length_c     8.47855
_cell_angle_alpha  110.39101
_cell_angle_beta   111.11380
_cell_angle_gamma  106.93901
_cell_volume       468.48097
_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 0.56954 0.74401 0.82553 1.00000
  Tb2 Tb 0.43046 0.25599 0.17447 1.00000
  Tb3 Tb 0.08152 0.25599 0.82553 1.00000
  Tb4 Tb 0.91848 0.74401 0.17447 1.00000
  Tb5 Tb 0.80894 0.73915 0.54810 1.00000
  Tb6 Tb 0.19106 0.26085 0.45190 1.00000
  Tb7 Tb 0.19106 0.73915 0.93021 1.00000
  Tb8 Tb 0.80894 0.26085 0.06979 1.00000
  Tb9 Tb 0.71711 0.39284 0.67573 1.00000
  Tb10 Tb 0.28289 0.60716 0.32427 1.00000
  Tb11 Tb 0.28289 0.95862 0.67573 1.00000
  Tb12 Tb 0.71711 0.04138 0.32427 1.00000
  Zn1 Zn 0.50000 0.37312 0.87312 1.00000
  Zn2 Zn 0.50000 0.62688 0.12688 1.00000
  Zn3 Zn 0.63720 0.00000 0.63720 1.00000
  Zn4 Zn 0.36281 0.00000 0.36280 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.99999 0.99999 0.00000 1.00000
Get direct link