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Tm5(HgPd6)2

Alexandria ALEX

Alex-ID: agm003371602 · Space group: C2/m (#12)

Basic Information

Formula
Tm5(HgPd6)2
Alex-ID
agm003371602
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.01
ų
Cell a
5.5906
Å
Cell b
8.6766
Å
Cell c
9.5173
Å
α angle
113.32
°
β angle
90.00
°
γ angle
108.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5(HgPd6)2
Tm
5.00 · 26.3%
Hg
2.00 · 10.5%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.3351
eV/atom
Formation energy
-0.5308
eV/atom
Corrected total energy
-95.4779
eV
Raw total energy
-95.4779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_57_spg12

Decomposition

TmPd2 Tm2HgPd5

Computed at

2022-02-07 09:27:58.435923

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: agm003371602).

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 agm003371602
data_agm003371602
_cell_length_a     5.59057
_cell_length_b     8.67656
_cell_length_c     9.51733
_cell_angle_alpha  113.31642
_cell_angle_beta   90.00000
_cell_angle_gamma  108.79391
_cell_volume       397.00901
_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 0.31368 0.62736 0.62196 1.00000
  Tm2 Tm 0.34541 0.69083 0.12815 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.65459 0.30917 0.87185 1.00000
  Tm5 Tm 0.68632 0.37264 0.37804 1.00000
  Hg1 Hg 0.75080 0.00000 0.00000 1.00000
  Hg2 Hg 0.24920 1.00000 1.00000 1.00000
  Pd1 Pd 0.11513 0.23027 0.32069 1.00000
  Pd2 Pd 0.05139 0.62358 0.87052 1.00000
  Pd3 Pd 0.57219 0.62358 0.87052 1.00000
  Pd4 Pd 0.09502 0.68680 0.39092 1.00000
  Pd5 Pd 0.59178 0.68680 0.39092 1.00000
  Pd6 Pd 0.48949 0.97899 0.63420 1.00000
  Pd7 Pd 0.51051 0.02101 0.36580 1.00000
  Pd8 Pd 0.90498 0.31320 0.60908 1.00000
  Pd9 Pd 0.40822 0.31320 0.60908 1.00000
  Pd10 Pd 0.94861 0.37642 0.12948 1.00000
  Pd11 Pd 0.42781 0.37642 0.12948 1.00000
  Pd12 Pd 0.88487 0.76973 0.67931 1.00000
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