Navigation

HEAS Data Platform · Materials Science Database

Mg4AgHg7

Alexandria ALEX

Alex-ID: agm003666823 · Space group: C2/m (#12)

Basic Information

Formula
Mg4AgHg7
Alex-ID
agm003666823
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.15
ų
Cell a
5.3585
Å
Cell b
9.0281
Å
Cell c
6.8499
Å
α angle
77.22
°
β angle
66.97
°
γ angle
72.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4AgHg7
Mg
4.00 · 33.3%
Ag
1.00 · 8.3%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-0.0129
eV/atom
Corrected total energy
-11.9108
eV
Raw total energy
-11.9108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Mg3Ag2Hg Hg MgHg

Computed at

2022-04-20 10:39:03.634935

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: agm003666823).

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 agm003666823
data_agm003666823
_cell_length_a     5.35852
_cell_length_b     9.02810
_cell_length_c     6.84994
_cell_angle_alpha  77.21870
_cell_angle_beta   66.97477
_cell_angle_gamma  72.73637
_cell_volume       289.14911
_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 0.57279 0.22743 0.62699 1.00000
  Mg2 Mg 0.42721 0.77257 0.37301 1.00000
  Mg3 Mg 0.72599 0.68868 0.85934 1.00000
  Mg4 Mg 0.27401 0.31132 0.14066 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.80334 0.91549 0.47782 1.00000
  Hg2 Hg 0.19666 0.08451 0.52218 1.00000
  Hg3 Hg 0.07161 0.65297 0.20381 1.00000
  Hg4 Hg 0.92839 0.34703 0.79619 1.00000
  Hg5 Hg 0.34979 0.55454 0.74589 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.65021 0.44546 0.25411 1.00000
Get direct link