Navigation

HEAS Data Platform · Materials Science Database

Ba5Hg2HPt

Alexandria ALEX

Alex-ID: agm005151685 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba5Hg2HPt
Alex-ID
agm005151685
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
699.99
ų
Cell a
4.6251
Å
Cell b
10.3909
Å
Cell c
14.9401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Hg2HPt
Ba
10.00 · 55.6%
Hg
4.00 · 22.2%
H
2.00 · 11.1%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.5002
eV/atom
Corrected total energy
-48.3305
eV
Raw total energy
-48.3305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Ba3Pt BaH2 Ba2Pt BaHg

Computed at

2023-01-24 13:22:06.150236

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: agm005151685).

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 agm005151685
data_agm005151685
_cell_length_a     4.62507
_cell_length_b     10.39087
_cell_length_c     14.94008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.85911
_cell_volume       699.99116
_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 0.35378 0.70756 0.00955 1.00000
  Ba2 Ba 0.68851 0.37703 0.87820 1.00000
  Ba3 Ba 0.49848 0.99696 0.77913 1.00000
  Ba4 Ba 0.28989 0.57978 0.66710 1.00000
  Ba5 Ba 0.95344 0.90689 0.51718 1.00000
  Ba6 Ba 0.64622 0.29244 0.50955 1.00000
  Ba7 Ba 0.31149 0.62297 0.37820 1.00000
  Ba8 Ba 0.50152 0.00304 0.27913 1.00000
  Ba9 Ba 0.71011 0.42022 0.16710 1.00000
  Ba10 Ba 0.04656 0.09311 0.01718 1.00000
  Hg1 Hg 0.87023 0.74046 0.82559 1.00000
  Hg2 Hg 0.11079 0.22158 0.69022 1.00000
  Hg3 Hg 0.12977 0.25954 0.32559 1.00000
  Hg4 Hg 0.88921 0.77842 0.19022 1.00000
  H1 H 0.55668 0.11335 0.93470 1.00000
  H2 H 0.44332 0.88665 0.43470 1.00000
  Pt1 Pt 0.79953 0.59906 0.52229 1.00000
  Pt2 Pt 0.20047 0.40094 0.02229 1.00000
Get direct link