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HEAS Data Platform · Materials Science Database

Tm6AgHg3Rh2

Alexandria ALEX

Alex-ID: agm036775879 · Space group: C2/m (#12)

Basic Information

Formula
Tm6AgHg3Rh2
Alex-ID
agm036775879
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.54
ų
Cell a
7.8190
Å
Cell b
7.8190
Å
Cell c
8.8804
Å
α angle
58.20
°
β angle
121.80
°
γ angle
143.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6AgHg3Rh2
Tm
6.00 · 50.0%
Ag
1.00 · 8.3%
Hg
3.00 · 25.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.6099
eV/atom
Corrected total energy
-52.7846
eV
Raw total energy
-52.7846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_550_spg2

Decomposition

Tm3Ag2Hg Tm3AgHg2 Tm2HgRh

Computed at

2025-01-03 09:05:31

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: agm036775879).

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 agm036775879
data_agm036775879
_cell_length_a     7.81896
_cell_length_b     7.81896
_cell_length_c     8.88036
_cell_angle_alpha  58.19751
_cell_angle_beta   121.80249
_cell_angle_gamma  143.01641
_cell_volume       271.53971
_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 0.42204 0.57796 0.76801 1.00000
  Tm2 Tm 0.24666 0.75334 0.22487 1.00000
  Tm3 Tm 0.57796 0.42204 0.23199 1.00000
  Tm4 Tm 0.09735 0.90265 0.77462 1.00000
  Tm5 Tm 0.75334 0.24666 0.77513 1.00000
  Tm6 Tm 0.90265 0.09735 0.22538 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.16440 0.83560 0.49024 1.00000
  Hg2 Hg 0.83560 0.16440 0.50976 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.33547 0.66453 0.99910 1.00000
  Rh2 Rh 0.66453 0.33547 0.00090 1.00000
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