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Mg3Ag2Hg3

Alexandria ALEX

Alex-ID: agm005574155 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Mg3Ag2Hg3
Alex-ID
agm005574155
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
166.11
ų
Cell a
3.2519
Å
Cell b
7.6801
Å
Cell c
7.6801
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Ag2Hg3
Mg
3.00 · 37.5%
Ag
2.00 · 25.0%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.1339
eV/atom
Corrected total energy
-12.6401
eV
Raw total energy
-12.6401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.7108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_165_spg189

Decomposition

Mg3Ag2Hg Hg

Computed at

2023-06-05 22:49:44.307203

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: agm005574155).

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 agm005574155
data_agm005574155
_cell_length_a     3.25188
_cell_length_b     7.68012
_cell_length_c     7.68012
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.11224
_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 0.50000 0.38971 0.38971 1.00000
  Mg2 Mg 0.50000 0.61029 0.00000 1.00000
  Mg3 Mg 0.50000 1.00000 0.61029 1.00000
  Ag1 Ag 0.00000 0.33333 0.66667 1.00000
  Ag2 Ag 0.00000 0.66667 0.33333 1.00000
  Hg1 Hg 0.00000 0.75886 0.75886 1.00000
  Hg2 Hg 0.00000 0.24114 1.00000 1.00000
  Hg3 Hg 0.00000 0.00000 0.24114 1.00000
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