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Tm3ZnHg3Pd2

Alexandria ALEX

Alex-ID: agm035228239 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tm3ZnHg3Pd2
Alex-ID
agm035228239
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
190.56
ų
Cell a
7.8212
Å
Cell b
7.8212
Å
Cell c
3.5971
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3ZnHg3Pd2
Tm
3.00 · 33.3%
Zn
1.00 · 11.1%
Hg
3.00 · 33.3%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6120
eV/atom
Corrected total energy
-31.6691
eV
Raw total energy
-31.6691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_56_spg1

Decomposition

Tm3ZnHg3Pd2

Computed at

2025-02-22 14:06:22

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: agm035228239).

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 agm035228239
data_agm035228239
_cell_length_a     7.82125
_cell_length_b     7.82125
_cell_length_c     3.59709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       190.56082
_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 0.40555 0.00000 0.00000 1.00000
  Tm2 Tm 0.59445 0.59445 0.00000 1.00000
  Tm3 Tm 0.00000 0.40555 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.73232 0.50000 1.00000
  Hg2 Hg 0.26768 0.26768 0.50000 1.00000
  Hg3 Hg 0.73232 0.00000 0.50000 1.00000
  Pd1 Pd 0.66667 0.33333 0.50000 1.00000
  Pd2 Pd 0.33333 0.66667 0.50000 1.00000
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