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Th2Hg3Au2

Alexandria ALEX

Alex-ID: agm003307481 · Space group: Cmmm (#65)

Basic Information

Formula
Th2Hg3Au2
Alex-ID
agm003307481
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.77
ų
Cell a
3.4537
Å
Cell b
4.7727
Å
Cell c
10.8679
Å
α angle
102.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Hg3Au2
Th
2.00 · 28.6%
Hg
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-0.3484
eV/atom
Corrected total energy
-24.9210
eV
Raw total energy
-24.9210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
5.5889
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

A2B2C3_200_spg65

Decomposition

ThHgAu Hg

Computed at

2022-01-23 04:34:09.505027

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: agm003307481).

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 agm003307481
data_agm003307481
_cell_length_a     3.45375
_cell_length_b     4.77271
_cell_length_c     10.86792
_cell_angle_alpha  102.68424
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.77170
_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
  Th1 Th 0.00000 0.84030 0.68061 1.00000
  Th2 Th 0.00000 0.15970 0.31939 1.00000
  Hg1 Hg 0.50000 0.57163 0.14327 1.00000
  Hg2 Hg 0.50000 0.42837 0.85673 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.71257 0.42513 1.00000
  Au2 Au 0.50000 0.28743 0.57487 1.00000
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