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Mn(HgI3)2

Alexandria ALEX

Alex-ID: agm003500720 · Space group: C2/c (#15)

Basic Information

Formula
Mn(HgI3)2
Alex-ID
agm003500720
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
724.75
ų
Cell a
7.7437
Å
Cell b
9.7961
Å
Cell c
9.7961
Å
α angle
84.42
°
β angle
81.51
°
γ angle
81.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(HgI3)2
Mn
2.00 · 11.1%
Hg
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.2879
eV/atom
Corrected total energy
-43.5665
eV
Raw total energy
-43.5665
eV

Electronic Structure

Indirect band gap
0.9897
eV
Direct band gap
1.0377
eV
DOS at Fermi level
-0.0538
Total magnetisation
9.9808
μB

Additional Information

Prototype ID

AB2C6_692_spg15

Decomposition

MnHgI4 HgI2

Computed at

2022-02-28 16:13:49.811140

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: agm003500720).

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 agm003500720
data_agm003500720
_cell_length_a     7.74368
_cell_length_b     9.79609
_cell_length_c     9.79609
_cell_angle_alpha  84.41811
_cell_angle_beta   81.51271
_cell_angle_gamma  81.51271
_cell_volume       724.75461
_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
  Mn1 Mn 0.25000 0.10339 0.89661 1.00000
  Mn2 Mn 0.75000 0.89661 0.10339 1.00000
  Hg1 Hg 0.16860 0.59570 0.77381 1.00000
  Hg2 Hg 0.33140 0.22619 0.40430 1.00000
  Hg3 Hg 0.83140 0.40430 0.22619 1.00000
  Hg4 Hg 0.66860 0.77381 0.59570 1.00000
  I1 I 0.34792 0.71408 0.52439 1.00000
  I2 I 0.15208 0.47561 0.28592 1.00000
  I3 I 0.65208 0.28592 0.47561 1.00000
  I4 I 0.84792 0.52439 0.71408 1.00000
  I5 I 0.87462 0.88591 0.35877 1.00000
  I6 I 0.62538 0.64123 0.11409 1.00000
  I7 I 0.12538 0.11409 0.64123 1.00000
  I8 I 0.37462 0.35877 0.88591 1.00000
  I9 I 0.10429 0.81653 0.96716 1.00000
  I10 I 0.39571 0.03284 0.18347 1.00000
  I11 I 0.89571 0.18347 0.03284 1.00000
  I12 I 0.60429 0.96716 0.81653 1.00000
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