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Hg3B2Pt7

Alexandria ALEX

Alex-ID: agm101095698 · Space group: P-1 (#2)

Basic Information

Formula
Hg3B2Pt7
Alex-ID
agm101095698
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
197.46
ų
Cell a
5.5300
Å
Cell b
5.5499
Å
Cell c
8.1995
Å
α angle
67.81
°
β angle
69.21
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3B2Pt7
Hg
3.00 · 25.0%
B
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
-0.0484
eV/atom
Corrected total energy
-57.6345
eV
Raw total energy
-57.6345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0523
eV
DOS at Fermi level
5.3578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_80_spg166

Decomposition

HgBPt3 Pt Hg4Pt

Computed at

2025-05-15 10:48:06

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: agm101095698).

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 agm101095698
data_agm101095698
_cell_length_a     5.53003
_cell_length_b     5.54985
_cell_length_c     8.19948
_cell_angle_alpha  67.80510
_cell_angle_beta   69.20696
_cell_angle_gamma  60.02769
_cell_volume       197.45834
_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 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.84907 0.85109 0.44944 1.00000
  Hg3 Hg 0.15093 0.14891 0.55056 1.00000
  B1 B 0.66697 0.66095 0.00037 1.00000
  B2 B 0.33303 0.33905 0.99963 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.93691 0.37370 0.19824 1.00000
  Pt3 Pt 0.48424 0.91739 0.19079 1.00000
  Pt4 Pt 0.39547 0.45885 0.20037 1.00000
  Pt5 Pt 0.06309 0.62630 0.80176 1.00000
  Pt6 Pt 0.60453 0.54115 0.79963 1.00000
  Pt7 Pt 0.51576 0.08261 0.80921 1.00000
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