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MnHg2

Alexandria ALEX

Alex-ID: agm005444768 · Space group: Fd-3m (#227)

Basic Information

Formula
MnHg2
Alex-ID
agm005444768
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
134.59
ų
Cell a
5.7524
Å
Cell b
5.7524
Å
Cell c
5.7524
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.6751
eV/atom
Formation energy
0.6751
eV/atom
Corrected total energy
-15.7321
eV
Raw total energy
-15.7321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
3.4964
Total magnetisation
8.5814
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

Hg Mn

Computed at

2023-03-21 14:04:37.902853

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: agm005444768).

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 agm005444768
data_agm005444768
_cell_length_a     5.75236
_cell_length_b     5.75236
_cell_length_c     5.75236
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       134.59352
_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 0.25000 0.25000 0.25000 1.00000
  Hg1 Hg 0.62500 0.62500 0.62500 1.00000
  Hg2 Hg 0.12500 0.62500 0.62500 1.00000
  Hg3 Hg 0.62500 0.12500 0.62500 1.00000
  Hg4 Hg 0.62500 0.62500 0.12500 1.00000
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