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Mg5Ag2HgRh2

Alexandria ALEX

Alex-ID: agm005139914 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mg5Ag2HgRh2
Alex-ID
agm005139914
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
386.37
ų
Cell a
3.5410
Å
Cell b
10.4457
Å
Cell c
10.4457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Ag2HgRh2
Mg
10.00 · 50.0%
Ag
4.00 · 20.0%
Hg
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1820
eV/atom
Formation energy
-0.1830
eV/atom
Corrected total energy
-61.1377
eV
Raw total energy
-61.1377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0695
eV
DOS at Fermi level
4.5215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_47_spg127

Decomposition

Mg4Ag3Hg Mg2AgRh Mg3Hg2Rh

Computed at

2022-07-14 23:38:37.574296

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: agm005139914).

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 agm005139914
data_agm005139914
_cell_length_a     3.54097
_cell_length_b     10.44571
_cell_length_c     10.44571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.36507
_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 0.19925 0.09552 1.00000
  Mg2 Mg 0.50000 0.80075 0.90448 1.00000
  Mg3 Mg 0.50000 0.09552 0.80075 1.00000
  Mg4 Mg 0.50000 0.69925 0.40448 1.00000
  Mg5 Mg 0.50000 0.90448 0.19925 1.00000
  Mg6 Mg 0.50000 0.30075 0.59552 1.00000
  Mg7 Mg 0.50000 0.59552 0.69925 1.00000
  Mg8 Mg 0.50000 0.40448 0.30075 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.66660 0.16660 1.00000
  Ag2 Ag 0.00000 0.33340 0.83340 1.00000
  Ag3 Ag 0.00000 0.16660 0.33340 1.00000
  Ag4 Ag 0.00000 0.83340 0.66660 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.12500 0.62500 1.00000
  Rh2 Rh 0.00000 0.87500 0.37500 1.00000
  Rh3 Rh 0.00000 0.62500 0.87500 1.00000
  Rh4 Rh 0.00000 0.37500 0.12500 1.00000
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