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Tb2Zn5Pd

Alexandria ALEX

Alex-ID: agm005993645 · Space group: Cmcm (#63)

Basic Information

Formula
Tb2Zn5Pd
Alex-ID
agm005993645
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
305.25
ų
Cell a
4.1777
Å
Cell b
8.3642
Å
Cell c
9.0215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Zn5Pd
Tb
4.00 · 25.0%
Zn
10.00 · 62.5%
Pd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.4368
eV/atom
Corrected total energy
-48.6854
eV
Raw total energy
-48.6854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
8.6505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1261_spg63

Decomposition

Tb13Zn58 TbZn3 TbZnPd

Computed at

2023-09-06 07:02:42

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: agm005993645).

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 agm005993645
data_agm005993645
_cell_length_a     4.17768
_cell_length_b     8.36415
_cell_length_c     9.02153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.46196
_cell_volume       305.24808
_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 0.81135 0.62271 0.75000 1.00000
  Tb2 Tb 0.18865 0.37729 0.25000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.19270 0.38539 0.89163 1.00000
  Zn2 Zn 0.80730 0.61461 0.10837 1.00000
  Zn3 Zn 0.19270 0.38539 0.60837 1.00000
  Zn4 Zn 0.80730 0.61461 0.39163 1.00000
  Zn5 Zn 0.35204 0.70407 0.97857 1.00000
  Zn6 Zn 0.64796 0.29593 0.02143 1.00000
  Zn7 Zn 0.35204 0.70407 0.52143 1.00000
  Zn8 Zn 0.64796 0.29593 0.47857 1.00000
  Zn9 Zn 0.60689 0.21378 0.75000 1.00000
  Zn10 Zn 0.39311 0.78622 0.25000 1.00000
  Pd1 Pd 0.44942 0.89884 0.75000 1.00000
  Pd2 Pd 0.55058 0.10116 0.25000 1.00000
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