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Mg3HgRh

Alexandria ALEX

Alex-ID: agm005802567 · Space group: P2_1/c (#14)

Basic Information

Formula
Mg3HgRh
Alex-ID
agm005802567
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
386.39
ų
Cell a
7.1055
Å
Cell b
7.4630
Å
Cell c
8.1159
Å
α angle
90.00
°
β angle
116.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3HgRh
Mg
12.00 · 60.0%
Hg
4.00 · 20.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.2939
eV/atom
Corrected total energy
-55.8637
eV
Raw total energy
-55.8637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.5343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4977_spg14

Decomposition

Mg6Hg2Rh Mg3Hg2Rh Mg5Rh2

Computed at

2023-07-04 16:35:35.567610

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: agm005802567).

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 agm005802567
data_agm005802567
_cell_length_a     7.10548
_cell_length_b     7.46296
_cell_length_c     8.11588
_cell_angle_alpha  90.00000
_cell_angle_beta   116.12872
_cell_angle_gamma  90.00000
_cell_volume       386.38714
_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 0.30555 0.01637 0.02950 1.00000
  Mg2 Mg 0.69445 0.98363 0.97050 1.00000
  Mg3 Mg 0.19445 0.51637 0.97050 1.00000
  Mg4 Mg 0.80555 0.48363 0.02950 1.00000
  Mg5 Mg 0.59587 0.40351 0.27162 1.00000
  Mg6 Mg 0.40413 0.59649 0.72838 1.00000
  Mg7 Mg 0.90413 0.90351 0.72838 1.00000
  Mg8 Mg 0.09587 0.09649 0.27162 1.00000
  Mg9 Mg 0.93911 0.72106 0.37525 1.00000
  Mg10 Mg 0.06089 0.27894 0.62475 1.00000
  Mg11 Mg 0.56089 0.22106 0.62475 1.00000
  Mg12 Mg 0.43911 0.77894 0.37525 1.00000
  Hg1 Hg 0.21484 0.45290 0.34659 1.00000
  Hg2 Hg 0.78516 0.54710 0.65341 1.00000
  Hg3 Hg 0.28516 0.95290 0.65341 1.00000
  Hg4 Hg 0.71484 0.04710 0.34659 1.00000
  Rh1 Rh 0.54512 0.71078 0.09058 1.00000
  Rh2 Rh 0.45488 0.28922 0.90942 1.00000
  Rh3 Rh 0.95488 0.21078 0.90942 1.00000
  Rh4 Rh 0.04512 0.78922 0.09058 1.00000
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