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Tm12HgPd6

Alexandria ALEX

Alex-ID: agm006131069 · Space group: Im-3 (#204)

Basic Information

Formula
Tm12HgPd6
Alex-ID
agm006131069
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
468.33
ų
Cell a
8.4734
Å
Cell b
8.4734
Å
Cell c
8.4734
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm12HgPd6
Tm
12.00 · 63.2%
Hg
1.00 · 5.3%
Pd
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.6229
eV/atom
Corrected total energy
-97.0113
eV
Raw total energy
-97.0113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.9799
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Tm4HgPd Tm2Pd TmPd

Computed at

2023-08-26 05:23:28.654111

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: agm006131069).

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 agm006131069
data_agm006131069
_cell_length_a     8.47341
_cell_length_b     8.47341
_cell_length_c     8.47341
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       468.33100
_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 0.29382 0.11147 0.81765 1.00000
  Tm2 Tm 0.29382 0.47617 0.18235 1.00000
  Tm3 Tm 0.70618 0.52383 0.81765 1.00000
  Tm4 Tm 0.70618 0.88853 0.18235 1.00000
  Tm5 Tm 0.11147 0.81765 0.29382 1.00000
  Tm6 Tm 0.47617 0.18235 0.29382 1.00000
  Tm7 Tm 0.52383 0.81765 0.70618 1.00000
  Tm8 Tm 0.88853 0.18235 0.70618 1.00000
  Tm9 Tm 0.81765 0.29382 0.11147 1.00000
  Tm10 Tm 0.18235 0.29382 0.47617 1.00000
  Tm11 Tm 0.81765 0.70618 0.52383 1.00000
  Tm12 Tm 0.18235 0.70618 0.88853 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.36145 0.50000 0.86145 1.00000
  Pd2 Pd 0.63855 0.50000 0.13855 1.00000
  Pd3 Pd 0.50000 0.86145 0.36145 1.00000
  Pd4 Pd 0.50000 0.13855 0.63855 1.00000
  Pd5 Pd 0.86145 0.36145 0.50000 1.00000
  Pd6 Pd 0.13855 0.63855 0.50000 1.00000
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