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Th2AgHg4

Alexandria ALEX

Alex-ID: agm006011069 · Space group: R-3m (#166)

Basic Information

Formula
Th2AgHg4
Alex-ID
agm006011069
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.26
ų
Cell a
5.1761
Å
Cell b
5.1761
Å
Cell c
8.7681
Å
α angle
72.83
°
β angle
72.83
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2AgHg4
Ag
1.00 · 14.3%
Th
2.00 · 28.6%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
-0.0440
eV/atom
Corrected total energy
-19.4480
eV
Raw total energy
-19.4480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

ThAgHg ThHg3

Computed at

2023-08-28 05:19:09

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: agm006011069).

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 agm006011069
data_agm006011069
_cell_length_a     5.17611
_cell_length_b     5.17611
_cell_length_c     8.76815
_cell_angle_alpha  72.83256
_cell_angle_beta   72.83256
_cell_angle_gamma  59.99999
_cell_volume       191.26295
_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
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.74641 0.74641 0.76077 1.00000
  Th2 Th 0.25359 0.25359 0.23923 1.00000
  Hg1 Hg 0.87287 0.87287 0.38139 1.00000
  Hg2 Hg 0.12713 0.12713 0.61861 1.00000
  Hg3 Hg 0.61827 0.61827 0.14519 1.00000
  Hg4 Hg 0.38173 0.38173 0.85481 1.00000
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