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Tb5Hg2IrRh2

Alexandria ALEX

Alex-ID: agm005142989 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tb5Hg2IrRh2
Alex-ID
agm005142989
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
477.75
ų
Cell a
3.5904
Å
Cell b
11.5352
Å
Cell c
11.5352
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Hg2IrRh2
Tb
10.00 · 50.0%
Hg
4.00 · 20.0%
Ir
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.6003
eV/atom
Corrected total energy
-106.9008
eV
Raw total energy
-106.9007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Tb3HgRh2 Tb6IrRh5 Tb4Ir2Rh Tb11Hg9Rh4

Computed at

2022-07-15 02:56:56.068558

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: agm005142989).

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 agm005142989
data_agm005142989
_cell_length_a     3.59042
_cell_length_b     11.53523
_cell_length_c     11.53523
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       477.74644
_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 0.50000 0.19118 0.07823 1.00000
  Tb2 Tb 0.50000 0.80882 0.92177 1.00000
  Tb3 Tb 0.50000 0.07823 0.80882 1.00000
  Tb4 Tb 0.50000 0.69118 0.42177 1.00000
  Tb5 Tb 0.50000 0.92177 0.19118 1.00000
  Tb6 Tb 0.50000 0.30882 0.57823 1.00000
  Tb7 Tb 0.50000 0.57823 0.69118 1.00000
  Tb8 Tb 0.50000 0.42177 0.30882 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.67384 0.17384 1.00000
  Hg2 Hg 0.00000 0.32616 0.82616 1.00000
  Hg3 Hg 0.00000 0.17384 0.32616 1.00000
  Hg4 Hg 0.00000 0.82616 0.67384 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.13316 0.63316 1.00000
  Rh2 Rh 0.00000 0.86684 0.36684 1.00000
  Rh3 Rh 0.00000 0.63316 0.86684 1.00000
  Rh4 Rh 0.00000 0.36684 0.13316 1.00000
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