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Tb2AgHg8

Alexandria ALEX

Alex-ID: agm005889618 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb2AgHg8
Alex-ID
agm005889618
Elements
3
Sites
11
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
271.80
ų
Cell a
4.6202
Å
Cell b
4.6202
Å
Cell c
12.7329
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2AgHg8
Tb
2.00 · 18.2%
Ag
1.00 · 9.1%
Hg
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.1883
eV/atom
Corrected total energy
-17.0745
eV
Raw total energy
-17.0745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_15_spg123

Decomposition

TbHg3 TbAgHg2 Hg

Computed at

2023-09-24 10:23:14

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: agm005889618).

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 agm005889618
data_agm005889618
_cell_length_a     4.62021
_cell_length_b     4.62021
_cell_length_c     12.73291
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.80107
_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 0.00000 0.00000 0.30952 1.00000
  Tb2 Tb 0.00000 0.00000 0.69048 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.32390 1.00000
  Hg4 Hg 0.50000 0.50000 0.67610 1.00000
  Hg5 Hg 0.00000 0.50000 0.13825 1.00000
  Hg6 Hg 0.50000 0.00000 0.13825 1.00000
  Hg7 Hg 0.00000 0.50000 0.86175 1.00000
  Hg8 Hg 0.50000 0.00000 0.86175 1.00000
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