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Tb3AgHg5

Alexandria ALEX

Alex-ID: agm003567516 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Tb3AgHg5
Alex-ID
agm003567516
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
436.46
ų
Cell a
6.2650
Å
Cell b
8.9698
Å
Cell c
8.9687
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3AgHg5
Tb
6.00 · 33.3%
Ag
2.00 · 11.1%
Hg
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.3539
eV/atom
Corrected total energy
-43.4753
eV
Raw total energy
-43.4753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
11.6432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Tb3Hg5 Tb14Ag51 TbAgHg2

Computed at

2022-03-24 18:25:53.213758

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: agm003567516).

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 agm003567516
data_agm003567516
_cell_length_a     6.26497
_cell_length_b     8.96976
_cell_length_c     8.96871
_cell_angle_alpha  120.00385
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.45875
_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 0.75000 0.35029 0.35022 1.00000
  Tb2 Tb 0.75000 0.00006 0.64978 1.00000
  Tb3 Tb 0.75000 0.64977 1.00000 1.00000
  Tb4 Tb 0.25000 0.64971 0.64978 1.00000
  Tb5 Tb 0.25000 0.99994 0.35022 1.00000
  Tb6 Tb 0.25000 0.35023 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.66660 0.33320 1.00000
  Hg2 Hg 0.50000 0.33340 0.66680 1.00000
  Hg3 Hg 0.00000 0.33340 0.66680 1.00000
  Hg4 Hg 0.50000 0.66660 0.33320 1.00000
  Hg5 Hg 0.75000 0.68926 0.68917 1.00000
  Hg6 Hg 0.75000 0.00009 0.31083 1.00000
  Hg7 Hg 0.75000 0.31082 0.00000 1.00000
  Hg8 Hg 0.25000 0.31074 0.31083 1.00000
  Hg9 Hg 0.25000 0.99991 0.68917 1.00000
  Hg10 Hg 0.25000 0.68918 1.00000 1.00000
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