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Tm6Hg3IrRu2

Alexandria ALEX

Alex-ID: agm044234564 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Hg3IrRu2
Alex-ID
agm044234564
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.86
ų
Cell a
7.6206
Å
Cell b
7.6206
Å
Cell c
8.9680
Å
α angle
59.29
°
β angle
120.71
°
γ angle
143.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Hg3IrRu2
Tm
6.00 · 50.0%
Hg
3.00 · 25.0%
Ir
1.00 · 8.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.5930
eV/atom
Corrected total energy
-62.4409
eV
Raw total energy
-62.4409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Tm2HgIr Tm8Hg4IrRu3

Computed at

2024-12-09 14:30:44

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: agm044234564).

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 agm044234564
data_agm044234564
_cell_length_a     7.62064
_cell_length_b     7.62064
_cell_length_c     8.96802
_cell_angle_alpha  59.29235
_cell_angle_beta   120.70765
_cell_angle_gamma  143.04204
_cell_volume       263.86451
_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 0.09426 0.90574 0.78252 1.00000
  Tm2 Tm 0.23939 0.76061 0.21726 1.00000
  Tm3 Tm 0.90574 0.09426 0.21748 1.00000
  Tm4 Tm 0.42752 0.57248 0.78179 1.00000
  Tm5 Tm 0.76061 0.23939 0.78274 1.00000
  Tm6 Tm 0.57248 0.42752 0.21821 1.00000
  Hg1 Hg 0.83206 0.16794 0.49574 1.00000
  Hg2 Hg 0.16794 0.83206 0.50426 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.66694 0.33306 0.00039 1.00000
  Ru2 Ru 0.33306 0.66694 0.99961 1.00000
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