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Mn4Hg3

Alexandria ALEX

Alex-ID: agm005487499 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn4Hg3
Alex-ID
agm005487499
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
123.43
ų
Cell a
13.9211
Å
Cell b
13.9211
Å
Cell c
13.9211
Å
α angle
167.65
°
β angle
167.65
°
γ angle
17.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Hg3
Mn
4.00 · 57.1%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3747
eV/atom
Formation energy
0.3747
eV/atom
Corrected total energy
-35.1383
eV
Raw total energy
-35.1383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
3.0820
Total magnetisation
14.1164
μB

Additional Information

Prototype ID

A3B4_126_spg139

Decomposition

Hg Mn

Computed at

2023-03-18 02:17:38.016874

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: agm005487499).

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 agm005487499
data_agm005487499
_cell_length_a     13.92112
_cell_length_b     13.92112
_cell_length_c     13.92112
_cell_angle_alpha  167.64867
_cell_angle_beta   167.64867
_cell_angle_gamma  17.50157
_cell_volume       123.43459
_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 0.86777 0.86777 0.00000 1.00000
  Mn2 Mn 0.57153 0.57153 0.00000 1.00000
  Mn3 Mn 0.42847 0.42847 0.00000 1.00000
  Mn4 Mn 0.13223 0.13223 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.70366 0.70366 0.00000 1.00000
  Hg3 Hg 0.29634 0.29634 0.00000 1.00000
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