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Ba3Hg2Pt

Alexandria ALEX

Alex-ID: agm005707768 · Space group: Cmmm (#65)

Basic Information

Formula
Ba3Hg2Pt
Alex-ID
agm005707768
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
409.05
ų
Cell a
5.7654
Å
Cell b
9.1031
Å
Cell c
8.2169
Å
α angle
90.00
°
β angle
89.99
°
γ angle
71.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Hg2Pt
Ba
6.00 · 50.0%
Hg
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.5195
eV/atom
Corrected total energy
-31.3900
eV
Raw total energy
-31.3900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
11.4550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

BaHg BaPt

Computed at

2023-08-26 18:38:04.211539

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: agm005707768).

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 agm005707768
data_agm005707768
_cell_length_a     5.76542
_cell_length_b     9.10312
_cell_length_c     8.21687
_cell_angle_alpha  89.99549
_cell_angle_beta   89.98576
_cell_angle_gamma  71.53819
_cell_volume       409.05415
_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 0.82643 0.34762 0.77151 1.00000
  Ba2 Ba 0.49976 1.00000 0.23803 1.00000
  Ba3 Ba 0.17357 0.65238 0.22849 1.00000
  Ba4 Ba 0.82594 0.34762 0.22849 1.00000
  Ba5 Ba 0.17406 0.65238 0.77151 1.00000
  Ba6 Ba 0.50024 0.00000 0.76197 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.33404 0.33191 0.50000 1.00000
  Hg4 Hg 0.66596 0.66809 0.50000 1.00000
  Pt1 Pt 0.34199 0.31601 1.00000 1.00000
  Pt2 Pt 0.65801 0.68399 0.00000 1.00000
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