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Th2MgHg3

Alexandria ALEX

Alex-ID: agm003428186 · Space group: Fmmm (#69)

Basic Information

Formula
Th2MgHg3
Alex-ID
agm003428186
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
304.70
ų
Cell a
6.1188
Å
Cell b
6.1188
Å
Cell c
9.4040
Å
α angle
101.87
°
β angle
101.87
°
γ angle
111.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2MgHg3
Th
4.00 · 33.3%
Mg
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.2030
eV/atom
Corrected total energy
-37.4800
eV
Raw total energy
-37.4800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
10.3565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

ThMgHg2 ThHg

Computed at

2022-02-13 13:52:04.731227

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: agm003428186).

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 agm003428186
data_agm003428186
_cell_length_a     6.11875
_cell_length_b     6.11875
_cell_length_c     9.40395
_cell_angle_alpha  101.86787
_cell_angle_beta   101.86787
_cell_angle_gamma  111.58328
_cell_volume       304.69899
_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 0.25000 0.75000 0.50000 1.00000
  Th2 Th 0.75605 0.75605 0.00000 1.00000
  Th3 Th 0.75000 0.25000 0.50000 1.00000
  Th4 Th 0.24395 0.24395 0.00000 1.00000
  Mg1 Mg 0.66703 0.66703 0.33406 1.00000
  Mg2 Mg 0.33297 0.33297 0.66594 1.00000
  Hg1 Hg 0.34170 0.82843 0.17013 1.00000
  Hg2 Hg 0.17157 0.65830 0.82987 1.00000
  Hg3 Hg 0.65830 0.17157 0.82987 1.00000
  Hg4 Hg 0.82843 0.34170 0.17013 1.00000
  Hg5 Hg 0.16976 0.16976 0.33952 1.00000
  Hg6 Hg 0.83024 0.83024 0.66048 1.00000
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