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BaHgSbI6

Alexandria ALEX

Alex-ID: agm005100137 · Space group: P312 (#149)

Basic Information

Formula
BaHgSbI6
Alex-ID
agm005100137
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
424.12
ų
Cell a
8.1660
Å
Cell b
8.1660
Å
Cell c
7.3561
Å
α angle
89.91
°
β angle
90.09
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHgSbI6
Ba
1.00 · 11.1%
Hg
1.00 · 11.1%
Sb
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0979
eV/atom
Formation energy
-0.6960
eV/atom
Corrected total energy
-21.9706
eV
Raw total energy
-21.9706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

HgI BaI2 SbI3

Computed at

2022-12-18 18:00:55.695968

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: agm005100137).

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 agm005100137
data_agm005100137
_cell_length_a     8.16600
_cell_length_b     8.16596
_cell_length_c     7.35610
_cell_angle_alpha  89.91328
_cell_angle_beta   90.08906
_cell_angle_gamma  59.83922
_cell_volume       424.11796
_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 0.66619 0.66622 0.49998 1.00000
  Hg1 Hg 0.00048 0.00050 0.99998 1.00000
  Sb1 Sb 0.33321 0.33324 0.49999 1.00000
  I1 I 0.04024 0.31646 0.25304 1.00000
  I2 I 0.31645 0.04027 0.74694 1.00000
  I3 I 0.64434 0.31503 0.74724 1.00000
  I4 I 0.04001 0.64391 0.74576 1.00000
  I5 I 0.31497 0.64438 0.25276 1.00000
  I6 I 0.64388 0.04005 0.25424 1.00000
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