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Tm(Zn3Pd2)2

Alexandria ALEX

Alex-ID: agm003662219 · Space group: I-42m (#121)

Basic Information

Formula
Tm(Zn3Pd2)2
Alex-ID
agm003662219
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
205.79
ų
Cell a
6.6342
Å
Cell b
6.6342
Å
Cell c
6.6342
Å
α angle
89.63
°
β angle
120.22
°
γ angle
120.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(Zn3Pd2)2
Tm
1.00 · 9.1%
Zn
6.00 · 54.5%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2019
eV/atom
Formation energy
-0.3511
eV/atom
Corrected total energy
-36.7740
eV
Raw total energy
-36.7740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Zn2Pd TmZn3Pd2 ZnPd

Computed at

2022-04-08 14:12:29.023399

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: agm003662219).

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 agm003662219
data_agm003662219
_cell_length_a     6.63419
_cell_length_b     6.63419
_cell_length_c     6.63419
_cell_angle_alpha  89.62513
_cell_angle_beta   120.21667
_cell_angle_gamma  120.21667
_cell_volume       205.78549
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 1.00000 0.87194 0.53318 1.00000
  Zn2 Zn 1.00000 0.53318 0.87194 1.00000
  Zn3 Zn 0.66124 0.12806 0.12806 1.00000
  Zn4 Zn 0.50000 0.00000 0.50000 1.00000
  Zn5 Zn 0.33876 0.46682 0.46682 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 1.00000 0.23790 0.61168 1.00000
  Pd2 Pd 0.62622 0.38832 0.38832 1.00000
  Pd3 Pd 1.00000 0.61168 0.23790 1.00000
  Pd4 Pd 0.37378 0.76210 0.76210 1.00000
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