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Hg2PtF

Alexandria ALEX

Alex-ID: agm002828512 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Hg2PtF
Alex-ID
agm002828512
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
152.86
ų
Cell a
6.9565
Å
Cell b
6.9565
Å
Cell c
5.8459
Å
α angle
53.49
°
β angle
53.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2PtF
Hg
4.00 · 50.0%
Pt
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3201
eV/atom
Formation energy
-0.3962
eV/atom
Corrected total energy
-19.6304
eV
Raw total energy
-19.6304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Hg4Pt Pt HgF

Computed at

2017-01-27 23:11:29

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: agm002828512).

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 agm002828512
data_agm002828512
_cell_length_a     6.95647
_cell_length_b     6.95647
_cell_length_c     5.84588
_cell_angle_alpha  53.48814
_cell_angle_beta   53.48814
_cell_angle_gamma  90.00000
_cell_volume       152.86253
_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
  Hg1 Hg 0.59667 0.12500 0.25000 1.00000
  Hg2 Hg 0.15333 0.62500 0.25000 1.00000
  Hg3 Hg 0.37500 0.40333 0.75000 1.00000
  Hg4 Hg 0.87500 0.84667 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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