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Mn3Hg4

Alexandria ALEX

Alex-ID: agm005486945 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn3Hg4
Alex-ID
agm005486945
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.32
ų
Cell a
13.7731
Å
Cell b
13.7731
Å
Cell c
13.7731
Å
α angle
166.94
°
β angle
166.94
°
γ angle
18.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Hg4
Mn
3.00 · 42.9%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3495
eV/atom
Formation energy
0.3495
eV/atom
Corrected total energy
-26.5063
eV
Raw total energy
-26.5063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.3693
Total magnetisation
3.4254
μB

Additional Information

Prototype ID

A3B4_125_spg139

Decomposition

Hg Mn

Computed at

2023-03-18 01:03:52.767990

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: agm005486945).

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 agm005486945
data_agm005486945
_cell_length_a     13.77315
_cell_length_b     13.77315
_cell_length_c     13.77315
_cell_angle_alpha  166.94424
_cell_angle_beta   166.94424
_cell_angle_gamma  18.50403
_cell_volume       133.31894
_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 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.72100 0.72100 0.00000 1.00000
  Mn3 Mn 0.27900 0.27900 0.00000 1.00000
  Hg1 Hg 0.84522 0.84522 0.00000 1.00000
  Hg2 Hg 0.56848 0.56848 0.00000 1.00000
  Hg3 Hg 0.43152 0.43152 0.00000 1.00000
  Hg4 Hg 0.15478 0.15478 0.00000 1.00000
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