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Tb6HgRu3Au2

Alexandria ALEX

Alex-ID: agm047124016 · Space group: P2/m (#10)

Basic Information

Formula
Tb6HgRu3Au2
Alex-ID
agm047124016
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
266.25
ų
Cell a
8.1415
Å
Cell b
3.4644
Å
Cell c
10.1238
Å
α angle
90.00
°
β angle
111.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6HgRu3Au2
Tb
6.00 · 50.0%
Hg
1.00 · 8.3%
Ru
3.00 · 25.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.5645
eV/atom
Corrected total energy
-69.3108
eV
Raw total energy
-69.3108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.8324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_182_spg12

Decomposition

Tb2RuAu Tb2HgRu

Computed at

2024-11-29 20:51:13.384055

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: agm047124016).

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 agm047124016
data_agm047124016
_cell_length_a     8.14148
_cell_length_b     3.46440
_cell_length_c     10.12380
_cell_angle_alpha  90.00000
_cell_angle_beta   111.18357
_cell_angle_gamma  90.00000
_cell_volume       266.24980
_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 0.64771 0.00000 0.92204 1.00000
  Tb2 Tb 0.32324 0.00000 0.58905 1.00000
  Tb3 Tb 0.35229 0.00000 0.07796 1.00000
  Tb4 Tb 0.98490 0.00000 0.26224 1.00000
  Tb5 Tb 0.01510 0.00000 0.73776 1.00000
  Tb6 Tb 0.67676 0.00000 0.41095 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.66778 0.50000 0.16818 1.00000
  Ru3 Ru 0.33222 0.50000 0.83182 1.00000
  Au1 Au 0.67021 0.50000 0.67010 1.00000
  Au2 Au 0.32979 0.50000 0.32990 1.00000
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