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Mg(MnHg)2

Alexandria ALEX

Alex-ID: agm002995253 · Space group: P4/mbm (#127)

Basic Information

Formula
Mg(MnHg)2
Alex-ID
agm002995253
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
194.51
ų
Cell a
7.7012
Å
Cell b
7.7012
Å
Cell c
3.2796
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(MnHg)2
Mg
2.00 · 20.0%
Mn
4.00 · 40.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3841
eV/atom
Formation energy
0.3082
eV/atom
Corrected total energy
-38.2289
eV
Raw total energy
-38.2289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
7.2424
Total magnetisation
15.4186
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Hg Mn MgHg

Computed at

2017-07-12 19:21:12

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: agm002995253).

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 agm002995253
data_agm002995253
_cell_length_a     7.70116
_cell_length_b     7.70116
_cell_length_c     3.27962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.50725
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.37491 0.87491 0.00000 1.00000
  Mn2 Mn 0.87491 0.62509 0.00000 1.00000
  Mn3 Mn 0.62509 0.12509 0.00000 1.00000
  Mn4 Mn 0.12509 0.37491 0.00000 1.00000
  Hg1 Hg 0.17313 0.67313 0.50000 1.00000
  Hg2 Hg 0.67313 0.82687 0.50000 1.00000
  Hg3 Hg 0.82687 0.32687 0.50000 1.00000
  Hg4 Hg 0.32687 0.17313 0.50000 1.00000
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