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Mn2Hg2Os

Alexandria ALEX

Alex-ID: agm002932907 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2Hg2Os
Alex-ID
agm002932907
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
82.41
ų
Cell a
3.0860
Å
Cell b
3.0860
Å
Cell c
8.9241
Å
α angle
80.04
°
β angle
80.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Hg2Os
Mn
2.00 · 40.0%
Os
1.00 · 20.0%
Hg
2.00 · 40.0%

Energy & Stability

Energy above hull
1.0491
eV/atom
Formation energy
1.0338
eV/atom
Corrected total energy
-25.1219
eV
Raw total energy
-25.1219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1438
Total magnetisation
1.0605
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Mn24Os5 Hg MnOs

Computed at

2016-12-09 04:33:56

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: agm002932907).

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 agm002932907
data_agm002932907
_cell_length_a     3.08599
_cell_length_b     3.08599
_cell_length_c     8.92414
_cell_angle_alpha  80.04346
_cell_angle_beta   80.04346
_cell_angle_gamma  90.00000
_cell_volume       82.40757
_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
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.38850 0.38850 0.22299 1.00000
  Hg2 Hg 0.61150 0.61150 0.77701 1.00000
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