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Mg2Hg17

Alexandria ALEX

Alex-ID: agm009015646 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Mg2Hg17
Alex-ID
agm009015646
Elements
2
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
520.10
ų
Cell a
7.5510
Å
Cell b
7.4017
Å
Cell c
9.8377
Å
α angle
76.75
°
β angle
91.60
°
γ angle
77.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Hg17
Mg
2.00 · 10.5%
Hg
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
0.0421
eV/atom
Corrected total energy
-8.5246
eV
Raw total energy
-8.5246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
4.5848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B17_27_spg2

Decomposition

MgHg Hg

Computed at

2024-05-10 06:58:20.116332

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: agm009015646).

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 agm009015646
data_agm009015646
_cell_length_a     7.55100
_cell_length_b     7.40172
_cell_length_c     9.83770
_cell_angle_alpha  76.75045
_cell_angle_beta   91.59772
_cell_angle_gamma  77.19775
_cell_volume       520.09664
_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 0.21786 0.47223 0.06120 1.00000
  Mg2 Mg 0.78214 0.52777 0.93880 1.00000
  Hg1 Hg 0.80383 0.18287 0.70825 1.00000
  Hg2 Hg 0.19617 0.81713 0.29175 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  Hg4 Hg 0.00000 0.00000 0.50000 1.00000
  Hg5 Hg 0.50000 0.50000 0.50000 1.00000
  Hg6 Hg 0.49060 0.67139 0.11519 1.00000
  Hg7 Hg 0.06648 0.16993 0.00420 1.00000
  Hg8 Hg 0.52543 0.91699 0.82202 1.00000
  Hg9 Hg 0.93352 0.83007 0.99580 1.00000
  Hg10 Hg 0.47457 0.08301 0.17798 1.00000
  Hg11 Hg 0.50940 0.32861 0.88481 1.00000
  Hg12 Hg 0.21149 0.71487 0.75640 1.00000
  Hg13 Hg 0.83332 0.63014 0.64163 1.00000
  Hg14 Hg 0.19953 0.27828 0.68309 1.00000
  Hg15 Hg 0.78851 0.28513 0.24360 1.00000
  Hg16 Hg 0.16668 0.36986 0.35837 1.00000
  Hg17 Hg 0.80047 0.72172 0.31691 1.00000
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