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Th4GaHg3

Alexandria ALEX

Alex-ID: agm005990762 · Space group: P4/mmm (#123)

Basic Information

Formula
Th4GaHg3
Alex-ID
agm005990762
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
219.10
ų
Cell a
3.9157
Å
Cell b
3.9157
Å
Cell c
14.2900
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4GaHg3
Ga
1.00 · 12.5%
Th
4.00 · 50.0%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-0.2086
eV/atom
Corrected total energy
-35.4708
eV
Raw total energy
-35.4708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

ThGa ThHg

Computed at

2023-09-25 08:18:33.282037

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: agm005990762).

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 agm005990762
data_agm005990762
_cell_length_a     3.91571
_cell_length_b     3.91571
_cell_length_c     14.28996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.10483
_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
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.88789 1.00000
  Th2 Th 0.00000 0.00000 0.11211 1.00000
  Th3 Th 0.00000 0.00000 0.36988 1.00000
  Th4 Th 0.00000 0.00000 0.63012 1.00000
  Hg1 Hg 0.50000 0.50000 0.24121 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.75879 1.00000
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