Navigation

HEAS Data Platform · Materials Science Database

Mn2HgRu2

Alexandria ALEX

Alex-ID: agm002996909 · Space group: P4/mbm (#127)

Basic Information

Formula
Mn2HgRu2
Alex-ID
agm002996909
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
152.84
ų
Cell a
7.3486
Å
Cell b
7.3486
Å
Cell c
2.8304
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2HgRu2
Ru
4.00 · 40.0%
Mn
4.00 · 40.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3486
eV/atom
Formation energy
0.3469
eV/atom
Corrected total energy
-71.0344
eV
Raw total energy
-71.0344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
11.7184
Total magnetisation
9.4411
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Mn Hg MnRu3

Computed at

2017-07-09 07:27:40

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: agm002996909).

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 agm002996909
data_agm002996909
_cell_length_a     7.34856
_cell_length_b     7.34856
_cell_length_c     2.83035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.84297
_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
  Ru1 Ru 0.36815 0.86815 0.00000 1.00000
  Ru2 Ru 0.86815 0.63185 0.00000 1.00000
  Ru3 Ru 0.63185 0.13185 0.00000 1.00000
  Ru4 Ru 0.13185 0.36815 0.00000 1.00000
  Mn1 Mn 0.15888 0.65888 0.50000 1.00000
  Mn2 Mn 0.65888 0.84112 0.50000 1.00000
  Mn3 Mn 0.84112 0.34112 0.50000 1.00000
  Mn4 Mn 0.34112 0.15888 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
Get direct link