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Tm3HgRh

Alexandria ALEX

Alex-ID: agm005802874 · Space group: C2/m (#12)

Basic Information

Formula
Tm3HgRh
Alex-ID
agm005802874
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.60
ų
Cell a
4.0625
Å
Cell b
7.9161
Å
Cell c
8.7183
Å
α angle
74.10
°
β angle
76.53
°
γ angle
75.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3HgRh
Tm
6.00 · 60.0%
Hg
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.5421
eV/atom
Corrected total energy
-47.6744
eV
Raw total energy
-47.6744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
8.4615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7606_spg12

Decomposition

Tm5HgRh2 TmHg

Computed at

2023-07-05 15:37:50.457940

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: agm005802874).

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 agm005802874
data_agm005802874
_cell_length_a     4.06245
_cell_length_b     7.91609
_cell_length_c     8.71833
_cell_angle_alpha  74.10194
_cell_angle_beta   76.52720
_cell_angle_gamma  75.13189
_cell_volume       256.59546
_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 0.83349 0.03423 0.29879 1.00000
  Tm2 Tm 0.16651 0.96577 0.70121 1.00000
  Tm3 Tm 0.59082 0.76508 0.05328 1.00000
  Tm4 Tm 0.40918 0.23492 0.94672 1.00000
  Tm5 Tm 0.86326 0.56572 0.70776 1.00000
  Tm6 Tm 0.13674 0.43428 0.29224 1.00000
  Hg1 Hg 0.42271 0.72697 0.42761 1.00000
  Hg2 Hg 0.57729 0.27303 0.57239 1.00000
  Rh1 Rh 0.23157 0.62638 0.91047 1.00000
  Rh2 Rh 0.76843 0.37362 0.08953 1.00000
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