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Ba5Hg2Pt

Alexandria ALEX

Alex-ID: agm014680924 · Space group: Pbam (#55)

Basic Information

Formula
Ba5Hg2Pt
Alex-ID
agm014680924
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
692.55
ų
Cell a
4.7310
Å
Cell b
10.2010
Å
Cell c
14.3501
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Hg2Pt
Ba
10.00 · 62.5%
Hg
4.00 · 25.0%
Pt
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.4785
eV/atom
Corrected total energy
-40.5037
eV
Raw total energy
-40.5037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
15.1979
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Ba3Pt BaHg

Computed at

2025-01-03 23:56:34

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: agm014680924).

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 agm014680924
data_agm014680924
_cell_length_a     4.73103
_cell_length_b     10.20103
_cell_length_c     14.35005
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       692.55363
_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
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.34546 0.68950 1.00000
  Ba4 Ba 0.00000 0.65454 0.31050 1.00000
  Ba5 Ba 0.00000 0.15454 0.18950 1.00000
  Ba6 Ba 0.00000 0.84546 0.81050 1.00000
  Ba7 Ba 0.50000 0.16956 0.91767 1.00000
  Ba8 Ba 0.50000 0.83044 0.08233 1.00000
  Ba9 Ba 0.50000 0.33044 0.41767 1.00000
  Ba10 Ba 0.50000 0.66956 0.58233 1.00000
  Hg1 Hg 0.50000 0.05635 0.67738 1.00000
  Hg2 Hg 0.50000 0.94365 0.32262 1.00000
  Hg3 Hg 0.50000 0.44365 0.17738 1.00000
  Hg4 Hg 0.50000 0.55635 0.82262 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
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