Navigation

HEAS Data Platform · Materials Science Database

Th3(MgHg)4

Alexandria ALEX

Alex-ID: agm009796752 · Space group: Immm (#71)

Basic Information

Formula
Th3(MgHg)4
Alex-ID
agm009796752
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
275.12
ų
Cell a
8.8765
Å
Cell b
8.8765
Å
Cell c
8.8765
Å
α angle
149.28
°
β angle
129.04
°
γ angle
60.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(MgHg)4
Th
3.00 · 27.3%
Mg
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.2113
eV/atom
Corrected total energy
-32.4140
eV
Raw total energy
-32.4140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0560
eV
DOS at Fermi level
7.1043
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_53_spg71

Decomposition

ThMg3Hg2 ThMgHg2 ThMgHg

Computed at

2024-03-29 03:51:15

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: agm009796752).

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 agm009796752
data_agm009796752
_cell_length_a     8.87647
_cell_length_b     8.87647
_cell_length_c     8.87647
_cell_angle_alpha  149.27996
_cell_angle_beta   129.03745
_cell_angle_gamma  60.69216
_cell_volume       275.12336
_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 0.38541 0.88541 0.50000 1.00000
  Th2 Th 0.61459 0.11459 0.50000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.36785 0.67507 0.69278 1.00000
  Mg2 Mg 0.01771 0.32493 0.69278 1.00000
  Mg3 Mg 0.63215 0.32493 0.30722 1.00000
  Mg4 Mg 0.98229 0.67507 0.30722 1.00000
  Hg1 Hg 0.77980 0.77980 0.00000 1.00000
  Hg2 Hg 0.22020 0.22020 0.00000 1.00000
  Hg3 Hg 0.70405 0.50000 0.20405 1.00000
  Hg4 Hg 0.29595 0.50000 0.79595 1.00000
Get direct link