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MnHg2I9

Alexandria ALEX

Alex-ID: agm101150962 · Space group: P1 (#1)

Basic Information

Formula
MnHg2I9
Alex-ID
agm101150962
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
588.15
ų
Cell a
4.5068
Å
Cell b
12.8201
Å
Cell c
11.0664
Å
α angle
107.25
°
β angle
80.69
°
γ angle
80.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnHg2I9
Mn
1.00 · 8.3%
Hg
2.00 · 16.7%
I
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.1893
eV/atom
Corrected total energy
-26.1138
eV
Raw total energy
-26.1138
eV

Electronic Structure

Indirect band gap
0.2014
eV
Direct band gap
0.2381
eV
DOS at Fermi level
1.4180
Total magnetisation
3.9857
μB

Additional Information

Prototype ID

AB2C9_578_spg1

Decomposition

MnHgI4 HgI2 I

Computed at

2025-05-20 09:14:29

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: agm101150962).

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 agm101150962
data_agm101150962
_cell_length_a     4.50684
_cell_length_b     12.82009
_cell_length_c     11.06638
_cell_angle_alpha  107.25059
_cell_angle_beta   80.68960
_cell_angle_gamma  80.96174
_cell_volume       588.14864
_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 0.33396 0.02631 0.05142 1.00000
  Hg1 Hg 0.77029 0.30893 0.70165 1.00000
  Hg2 Hg 0.03414 0.65955 0.37453 1.00000
  I1 I 0.18189 0.20132 0.26093 1.00000
  I2 I 0.89599 0.10875 0.49192 1.00000
  I3 I 0.18288 0.33780 0.87230 1.00000
  I4 I 0.88795 0.02269 0.90790 1.00000
  I5 I 0.56080 0.82305 0.51644 1.00000
  I6 I 0.51098 0.49957 0.22749 1.00000
  I7 I 0.39073 0.84248 0.12348 1.00000
  I8 I 0.70221 0.49905 0.60838 1.00000
  I9 I 0.54819 0.67049 0.86355 1.00000
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