Navigation

HEAS Data Platform · Materials Science Database

Ba6Hg3Ir

Alexandria ALEX

Alex-ID: agm005993504 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba6Hg3Ir
Alex-ID
agm005993504
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
898.45
ų
Cell a
8.1595
Å
Cell b
9.1192
Å
Cell c
12.0886
Å
α angle
90.00
°
β angle
87.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Hg3Ir
Ba
12.00 · 60.0%
Hg
6.00 · 30.0%
Ir
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.3318
eV/atom
Corrected total energy
-49.5967
eV
Raw total energy
-49.5967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_272_spg14

Decomposition

Ba6Ir BaHg BaIr

Computed at

2023-09-07 09:07:15

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: agm005993504).

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 agm005993504
data_agm005993504
_cell_length_a     8.15947
_cell_length_b     9.11917
_cell_length_c     12.08855
_cell_angle_alpha  90.00000
_cell_angle_beta   87.25361
_cell_angle_gamma  90.00000
_cell_volume       898.44716
_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 0.68948 0.16457 0.93773 1.00000
  Ba2 Ba 0.64832 0.20130 0.57027 1.00000
  Ba3 Ba 0.64818 0.45624 0.26468 1.00000
  Ba4 Ba 0.35182 0.54376 0.73532 1.00000
  Ba5 Ba 0.35168 0.79870 0.42973 1.00000
  Ba6 Ba 0.31052 0.83543 0.06227 1.00000
  Ba7 Ba 0.18948 0.33543 0.43773 1.00000
  Ba8 Ba 0.14832 0.29870 0.07027 1.00000
  Ba9 Ba 0.14818 0.04376 0.76468 1.00000
  Ba10 Ba 0.85182 0.95624 0.23532 1.00000
  Ba11 Ba 0.85168 0.70130 0.92973 1.00000
  Ba12 Ba 0.81052 0.66457 0.56227 1.00000
  Hg1 Hg 0.55458 0.88627 0.75604 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.44542 0.11373 0.24396 1.00000
  Hg4 Hg 0.05458 0.61373 0.25604 1.00000
  Hg5 Hg 0.00000 0.00000 0.50000 1.00000
  Hg6 Hg 0.94542 0.38627 0.74396 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
Get direct link