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AcMg5Hg6

Alexandria ALEX

Alex-ID: agm006114122 · Space group: Cmmm (#65)

Basic Information

Formula
AcMg5Hg6
Alex-ID
agm006114122
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
286.82
ų
Cell a
5.0377
Å
Cell b
7.8800
Å
Cell c
7.6372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMg5Hg6
Ac
1.00 · 8.3%
Mg
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.2273
eV/atom
Corrected total energy
-16.9747
eV
Raw total energy
-16.9747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

AcMg3Hg4 MgHg

Computed at

2023-09-17 12:57:27.083426

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: agm006114122).

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 agm006114122
data_agm006114122
_cell_length_a     5.03769
_cell_length_b     7.88004
_cell_length_c     7.63725
_cell_angle_alpha  89.99865
_cell_angle_beta   89.99813
_cell_angle_gamma  71.09214
_cell_volume       286.81811
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.66525 0.67127 0.50000 1.00000
  Mg2 Mg 0.32135 0.35453 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.67865 0.64547 1.00000 1.00000
  Mg5 Mg 0.33475 0.32873 0.50000 1.00000
  Hg1 Hg 0.82307 0.34987 0.26707 1.00000
  Hg2 Hg 0.82300 0.34987 0.73292 1.00000
  Hg3 Hg 0.50001 1.00000 0.72148 1.00000
  Hg4 Hg 0.49999 0.00000 0.27852 1.00000
  Hg5 Hg 0.17700 0.65013 0.26708 1.00000
  Hg6 Hg 0.17693 0.65013 0.73293 1.00000
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