Ba(HgI3)3

Alexandria ALEX

Alex-ID: agm006011997 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Ba(HgI3)3

Alex-ID

agm006011997

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

1,377.36

Å³

Cell a

11.1804

Cell b

13.0543

Cell c

12.0294

α angle

69.11

β angle

62.31

γ angle

64.64

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba(HgI3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0916

eV/atom

Formation energy

-0.5121

eV/atom

Corrected total energy

-47.2289

Raw total energy

-47.2289

Electronic Structure

Indirect band gap

0.3387

Direct band gap

0.3435

DOS at Fermi level

3.5874

Total magnetisation

2.0934

μB

Additional Information

Prototype ID

AB3C9_150_spg9

Decomposition

HgI2 I BaI2

Computed at

2023-08-11 22:38:05.690584

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: agm006011997).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006011997
data_agm006011997
_cell_length_a     11.18043
_cell_length_b     13.05428
_cell_length_c     12.02944
_cell_angle_alpha  69.10984
_cell_angle_beta   62.30848
_cell_angle_gamma  64.64479
_cell_volume       1377.36264
_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 0.00188 0.49105 0.95831 1.00000
  Ba2 Ba 0.54877 0.99105 0.45831 1.00000
  Hg1 Hg 0.74260 0.53119 0.68371 1.00000
  Hg2 Hg 0.04250 0.03119 0.18371 1.00000
  Hg3 Hg 0.07237 0.93245 0.72522 1.00000
  Hg4 Hg 0.26995 0.43245 0.22522 1.00000
  Hg5 Hg 0.58326 0.25998 0.74189 1.00000
  Hg6 Hg 0.41487 0.75998 0.24189 1.00000
  I1 I 0.50164 0.24603 0.20974 1.00000
  I2 I 0.04258 0.74603 0.70974 1.00000
  I3 I 0.36364 0.43220 0.88267 1.00000
  I4 I 0.32149 0.93220 0.38267 1.00000
  I5 I 0.19240 0.08136 0.70128 1.00000
  I6 I 0.02496 0.58136 0.20128 1.00000
  I7 I 0.71200 0.71315 0.09519 1.00000
  I8 I 0.47966 0.21315 0.59519 1.00000
  I9 I 0.90797 0.88489 0.41785 1.00000
  I10 I 0.78929 0.38489 0.91785 1.00000
  I11 I 0.55855 0.75037 0.71487 1.00000
  I12 I 0.97621 0.25037 0.21487 1.00000
  I13 I 0.33794 0.55712 0.37383 1.00000
  I14 I 0.73110 0.05712 0.87383 1.00000
  I15 I 0.77263 0.39207 0.53742 1.00000
  I16 I 0.29789 0.89207 0.03742 1.00000
  I17 I 0.82274 0.98564 0.13585 1.00000
  I18 I 0.05578 0.48564 0.63585 1.00000

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