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Mg4HgRh2

Alexandria ALEX

Alex-ID: agm006017797 · Space group: R-3m (#166)

Basic Information

Formula
Mg4HgRh2
Alex-ID
agm006017797
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
126.43
ų
Cell a
4.5920
Å
Cell b
4.5920
Å
Cell c
7.4137
Å
α angle
71.96
°
β angle
71.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4HgRh2
Mg
4.00 · 57.1%
Hg
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.3263
eV/atom
Corrected total energy
-23.7260
eV
Raw total energy
-23.7260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_564_spg166

Decomposition

Mg2Rh Mg2HgRh

Computed at

2023-10-13 19:08:31

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: agm006017797).

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 agm006017797
data_agm006017797
_cell_length_a     4.59205
_cell_length_b     4.59205
_cell_length_c     7.41370
_cell_angle_alpha  71.95886
_cell_angle_beta   71.95885
_cell_angle_gamma  60.00000
_cell_volume       126.43426
_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 0.86313 0.86313 0.41062 1.00000
  Mg2 Mg 0.13687 0.13687 0.58938 1.00000
  Mg3 Mg 0.59940 0.59940 0.20180 1.00000
  Mg4 Mg 0.40060 0.40060 0.79820 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.73447 0.73447 0.79658 1.00000
  Rh2 Rh 0.26553 0.26553 0.20342 1.00000
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