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Tb4HgIrRh2

Alexandria ALEX

Alex-ID: agm004806086 · Space group: R-3m (#166)

Basic Information

Formula
Tb4HgIrRh2
Alex-ID
agm004806086
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.37
ų
Cell a
4.9567
Å
Cell b
4.9567
Å
Cell c
8.6805
Å
α angle
73.41
°
β angle
73.41
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4HgIrRh2
Tb
4.00 · 50.0%
Hg
1.00 · 12.5%
Ir
1.00 · 12.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.7223
eV/atom
Corrected total energy
-48.2326
eV
Raw total energy
-48.2326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Tb6IrRh5 Tb4Ir2Rh Tb11Hg9Rh4 Tb2IrRh

Computed at

2022-07-19 12:54:34.426888

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: agm004806086).

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 agm004806086
data_agm004806086
_cell_length_a     4.95669
_cell_length_b     4.95669
_cell_length_c     8.68054
_cell_angle_alpha  73.41090
_cell_angle_beta   73.41090
_cell_angle_gamma  60.00000
_cell_volume       174.37183
_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 0.38187 0.38187 0.85438 1.00000
  Tb2 Tb 0.87043 0.87043 0.38870 1.00000
  Tb3 Tb 0.12957 0.12957 0.61130 1.00000
  Tb4 Tb 0.61813 0.61813 0.14562 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.75074 0.75074 0.74777 1.00000
  Rh2 Rh 0.24926 0.24926 0.25223 1.00000
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