Navigation

HEAS Data Platform · Materials Science Database

Ba6In5Hg

Alexandria ALEX

Alex-ID: agm006115586 · Space group: Cmmm (#65)

Basic Information

Formula
Ba6In5Hg
Alex-ID
agm006115586
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
466.92
ų
Cell a
5.9992
Å
Cell b
8.6256
Å
Cell c
9.5088
Å
α angle
90.00
°
β angle
71.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6In5Hg
Hg
1.00 · 8.3%
Ba
6.00 · 50.0%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.3984
eV/atom
Corrected total energy
-30.5263
eV
Raw total energy
-30.5263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

BaIn Ba6InHg5

Computed at

2023-08-27 23:35:15.223954

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: agm006115586).

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 agm006115586
data_agm006115586
_cell_length_a     5.99917
_cell_length_b     8.62556
_cell_length_c     9.50882
_cell_angle_alpha  90.00085
_cell_angle_beta   71.61184
_cell_angle_gamma  90.00268
_cell_volume       466.92236
_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
  Ba1 Ba 0.83534 0.74936 0.32931 1.00000
  Ba2 Ba 0.83535 0.25064 0.32931 1.00000
  Ba3 Ba 0.50001 0.24681 0.00000 1.00000
  Ba4 Ba 0.49999 0.75319 1.00000 1.00000
  Ba5 Ba 0.16465 0.74936 0.67069 1.00000
  Ba6 Ba 0.16466 0.25064 0.67069 1.00000
  In1 In 0.66681 0.50000 0.66639 1.00000
  In2 In 0.32680 1.00000 0.34640 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.67320 0.00000 0.65360 1.00000
  In5 In 0.33319 0.50000 0.33361 1.00000
Get direct link