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Mn2Hg

Alexandria ALEX

Alex-ID: agm005462647 · Space group: R32 (#155)

Basic Information

Formula
Mn2Hg
Alex-ID
agm005462647
Elements
2
Sites
6
Space group
R32 (#155)
Crystal system
trigonal
Volume
103.56
ų
Cell a
5.5242
Å
Cell b
5.5242
Å
Cell c
5.5242
Å
α angle
54.37
°
β angle
54.37
°
γ angle
54.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Hg
Mn
4.00 · 66.7%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5267
eV/atom
Formation energy
0.5267
eV/atom
Corrected total energy
-34.2401
eV
Raw total energy
-34.2401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.6985
Total magnetisation
15.2817
μB

Additional Information

Prototype ID

AB2_2698_spg15

Decomposition

Hg Mn

Computed at

2023-03-21 13:07:37.114494

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: agm005462647).

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 agm005462647
data_agm005462647
_cell_length_a     5.52420
_cell_length_b     5.52420
_cell_length_c     5.52420
_cell_angle_alpha  54.37316
_cell_angle_beta   54.37316
_cell_angle_gamma  54.37316
_cell_volume       103.55984
_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 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.83588 0.16412 1.00000
  Mn3 Mn 0.83588 0.16412 0.50000 1.00000
  Mn4 Mn 0.16412 0.50000 0.83588 1.00000
  Hg1 Hg 0.33381 0.33381 0.33381 1.00000
  Hg2 Hg 0.66619 0.66619 0.66619 1.00000
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