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MnHg2

Alexandria ALEX

Alex-ID: agm005457956 · Space group: I4/mcm (#140)

Basic Information

Formula
MnHg2
Alex-ID
agm005457956
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
129.34
ų
Cell a
5.5637
Å
Cell b
5.5637
Å
Cell c
5.5637
Å
α angle
104.60
°
β angle
104.60
°
γ angle
119.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnHg2
Mn
2.00 · 33.3%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3192
eV/atom
Formation energy
0.3192
eV/atom
Corrected total energy
-17.8676
eV
Raw total energy
-17.8676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
3.7135
Total magnetisation
7.7129
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Hg Mn

Computed at

2023-03-21 14:06:34.793851

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: agm005457956).

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 agm005457956
data_agm005457956
_cell_length_a     5.56368
_cell_length_b     5.56368
_cell_length_c     5.56368
_cell_angle_alpha  104.59764
_cell_angle_beta   104.59764
_cell_angle_gamma  119.73183
_cell_volume       129.33821
_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 0.75000 0.75000 0.00000 1.00000
  Mn2 Mn 0.25000 0.25000 0.00000 1.00000
  Hg1 Hg 0.16900 0.33100 0.50000 1.00000
  Hg2 Hg 0.33100 0.83100 0.16200 1.00000
  Hg3 Hg 0.66900 0.16900 0.83800 1.00000
  Hg4 Hg 0.83100 0.66900 0.50000 1.00000
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