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Tm8Hg4Pd3Rh

Alexandria ALEX

Alex-ID: agm048149063 · Space group: P4/mmm (#123)

Basic Information

Formula
Tm8Hg4Pd3Rh
Alex-ID
agm048149063
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
361.30
ų
Cell a
6.9737
Å
Cell b
6.9737
Å
Cell c
7.4292
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8Hg4Pd3Rh
Tm
8.00 · 50.0%
Hg
4.00 · 25.0%
Pd
3.00 · 18.8%
Rh
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.7069
eV/atom
Corrected total energy
-71.4562
eV
Raw total energy
-71.4562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_71_spg123

Decomposition

Tm8Hg4PdRh3 TmPd TmHg

Computed at

2025-01-06 22:22:13

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: agm048149063).

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 agm048149063
data_agm048149063
_cell_length_a     6.97367
_cell_length_b     6.97367
_cell_length_c     7.42918
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.29628
_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 0.25223 0.74777 0.27513 1.00000
  Tm2 Tm 0.25223 0.25223 0.27513 1.00000
  Tm3 Tm 0.25223 0.25223 0.72487 1.00000
  Tm4 Tm 0.74777 0.25223 0.27513 1.00000
  Tm5 Tm 0.25223 0.74777 0.72487 1.00000
  Tm6 Tm 0.74777 0.74777 0.27513 1.00000
  Tm7 Tm 0.74777 0.74777 0.72487 1.00000
  Tm8 Tm 0.74777 0.25223 0.72487 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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