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Hg6PtIBr2

Alexandria ALEX

Alex-ID: agm004969578 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Hg6PtIBr2
Alex-ID
agm004969578
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
694.46
ų
Cell a
8.8465
Å
Cell b
7.4718
Å
Cell c
10.7585
Å
α angle
90.00
°
β angle
77.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg6PtIBr2
Hg
12.00 · 60.0%
Pt
2.00 · 10.0%
I
2.00 · 10.0%
Br
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-0.1315
eV/atom
Corrected total energy
-28.9284
eV
Raw total energy
-28.9284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_615_spg14

Decomposition

Hg4Pt HgBr HgI2 Pt

Computed at

2022-07-21 16:26:38.500272

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: agm004969578).

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 agm004969578
data_agm004969578
_cell_length_a     8.84655
_cell_length_b     7.47179
_cell_length_c     10.75847
_cell_angle_alpha  90.00000
_cell_angle_beta   77.57123
_cell_angle_gamma  90.00000
_cell_volume       694.46402
_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 0.26237 0.69424 0.97394 1.00000
  Hg2 Hg 0.76237 0.80576 0.47394 1.00000
  Hg3 Hg 0.73763 0.30576 0.02606 1.00000
  Hg4 Hg 0.23763 0.19424 0.52606 1.00000
  Hg5 Hg 0.40506 0.73947 0.37340 1.00000
  Hg6 Hg 0.90506 0.76053 0.87340 1.00000
  Hg7 Hg 0.59494 0.26053 0.62660 1.00000
  Hg8 Hg 0.09494 0.23947 0.12660 1.00000
  Hg9 Hg 0.92505 0.64137 0.23236 1.00000
  Hg10 Hg 0.42505 0.85863 0.73236 1.00000
  Hg11 Hg 0.07495 0.35863 0.76764 1.00000
  Hg12 Hg 0.57495 0.14137 0.26764 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.10947 0.98695 0.29575 1.00000
  Br2 Br 0.60947 0.51305 0.79575 1.00000
  Br3 Br 0.89053 0.01305 0.70425 1.00000
  Br4 Br 0.39053 0.48695 0.20425 1.00000
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