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ThHg2Pt

Alexandria ALEX

Alex-ID: agm005779964 · Space group: P2_1/m (#11)

Basic Information

Formula
ThHg2Pt
Alex-ID
agm005779964
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
196.98
ų
Cell a
4.2582
Å
Cell b
4.3193
Å
Cell c
11.1793
Å
α angle
106.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThHg2Pt
Th
2.00 · 25.0%
Hg
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.5551
eV/atom
Corrected total energy
-32.9051
eV
Raw total energy
-32.9051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
3.7638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_537_spg63

Decomposition

Th2HgPt2 Hg

Computed at

2023-07-13 08:35:44.767234

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: agm005779964).

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 agm005779964
data_agm005779964
_cell_length_a     4.25820
_cell_length_b     4.31933
_cell_length_c     11.17927
_cell_angle_alpha  106.66704
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.97689
_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 0.75000 0.84061 0.62127 1.00000
  Th2 Th 0.25000 0.15939 0.37873 1.00000
  Hg1 Hg 0.75000 0.51698 0.86983 1.00000
  Hg2 Hg 0.25000 0.48302 0.13017 1.00000
  Hg3 Hg 0.25000 0.01378 0.87071 1.00000
  Hg4 Hg 0.75000 0.98622 0.12929 1.00000
  Pt1 Pt 0.25000 0.35921 0.64538 1.00000
  Pt2 Pt 0.75000 0.64079 0.35462 1.00000
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