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Tb6ZnHg3Rh2

Alexandria ALEX

Alex-ID: agm045978707 · Space group: Cmmm (#65)

Basic Information

Formula
Tb6ZnHg3Rh2
Alex-ID
agm045978707
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
283.33
ų
Cell a
7.9462
Å
Cell b
7.9462
Å
Cell c
7.4880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6ZnHg3Rh2
Tb
6.00 · 50.0%
Zn
1.00 · 8.3%
Hg
3.00 · 25.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.5775
eV/atom
Corrected total energy
-51.7878
eV
Raw total energy
-51.7878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
7.8595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Tb6Hg5Rh Tb2ZnRh Tb2HgRh

Computed at

2024-12-20 19:10:44

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: agm045978707).

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 agm045978707
data_agm045978707
_cell_length_a     7.94622
_cell_length_b     7.94622
_cell_length_c     7.48804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.18478
_cell_volume       283.32696
_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
  Tb1 Tb 0.32915 0.67085 0.22357 1.00000
  Tb2 Tb 0.00000 0.00000 0.76937 1.00000
  Tb3 Tb 0.67085 0.32915 0.77643 1.00000
  Tb4 Tb 0.67085 0.32915 0.22357 1.00000
  Tb5 Tb 0.00000 0.00000 0.23063 1.00000
  Tb6 Tb 0.32915 0.67085 0.77643 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.83314 0.16686 0.50000 1.00000
  Hg2 Hg 0.16686 0.83314 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.15848 0.84152 0.00000 1.00000
  Rh2 Rh 0.84152 0.15848 0.00000 1.00000
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