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Mg5(AgHg6)2

Alexandria ALEX

Alex-ID: agm003370430 · Space group: C2/m (#12)

Basic Information

Formula
Mg5(AgHg6)2
Alex-ID
agm003370430
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
436.86
ų
Cell a
7.6721
Å
Cell b
8.3367
Å
Cell c
7.7015
Å
α angle
92.40
°
β angle
90.00
°
γ angle
117.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(AgHg6)2
Mg
5.00 · 26.3%
Ag
2.00 · 10.5%
Hg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-0.0125
eV/atom
Corrected total energy
-18.2444
eV
Raw total energy
-18.2444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0320
eV
DOS at Fermi level
5.5400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_56_spg12

Decomposition

Mg3Ag2Hg Hg MgHg

Computed at

2022-02-07 05:11:50.976712

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: agm003370430).

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 agm003370430
data_agm003370430
_cell_length_a     7.67212
_cell_length_b     8.33674
_cell_length_c     7.70151
_cell_angle_alpha  92.40197
_cell_angle_beta   90.00000
_cell_angle_gamma  117.39609
_cell_volume       436.85865
_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 0.23327 0.46655 0.52223 1.00000
  Mg2 Mg 0.33872 0.67745 0.08011 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.66128 0.32255 0.91989 1.00000
  Mg5 Mg 0.76673 0.53345 0.47777 1.00000
  Ag1 Ag 0.81212 0.00000 0.00000 1.00000
  Ag2 Ag 0.18788 1.00000 1.00000 1.00000
  Hg1 Hg 0.84936 0.69871 0.14118 1.00000
  Hg2 Hg 0.03400 0.63179 0.79455 1.00000
  Hg3 Hg 0.59779 0.63179 0.79455 1.00000
  Hg4 Hg 0.19327 0.78850 0.42380 1.00000
  Hg5 Hg 0.59524 0.78850 0.42380 1.00000
  Hg6 Hg 0.46546 0.93092 0.78686 1.00000
  Hg7 Hg 0.53454 0.06908 0.21314 1.00000
  Hg8 Hg 0.80673 0.21150 0.57620 1.00000
  Hg9 Hg 0.40476 0.21150 0.57620 1.00000
  Hg10 Hg 0.96600 0.36821 0.20545 1.00000
  Hg11 Hg 0.40221 0.36821 0.20545 1.00000
  Hg12 Hg 0.15064 0.30129 0.85882 1.00000
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