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Mn2Hg3

Alexandria ALEX

Alex-ID: agm005505778 · Space group: Fdd2 (#43)

Basic Information

Formula
Mn2Hg3
Alex-ID
agm005505778
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
195.13
ų
Cell a
8.5537
Å
Cell b
7.5543
Å
Cell c
5.6731
Å
α angle
79.18
°
β angle
60.17
°
γ angle
40.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Hg3
Mn
4.00 · 40.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4195
eV/atom
Formation energy
0.4195
eV/atom
Corrected total energy
-34.6492
eV
Raw total energy
-34.6492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
7.9160
Total magnetisation
14.9357
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Hg Mn

Computed at

2023-03-20 07:32:28.045729

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: agm005505778).

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 agm005505778
data_agm005505778
_cell_length_a     8.55374
_cell_length_b     7.55431
_cell_length_c     5.67312
_cell_angle_alpha  79.18336
_cell_angle_beta   60.16569
_cell_angle_gamma  40.65095
_cell_volume       195.12965
_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 0.88560 0.21194 0.55393 1.00000
  Mn2 Mn 0.34853 0.55393 0.21194 1.00000
  Mn3 Mn 0.03806 0.36440 0.90147 1.00000
  Mn4 Mn 0.69607 0.90147 0.36440 1.00000
  Hg1 Hg 0.46682 0.73883 0.42565 1.00000
  Hg2 Hg 0.36870 0.42565 0.73883 1.00000
  Hg3 Hg 0.51117 0.78318 0.88130 1.00000
  Hg4 Hg 0.82435 0.88130 0.78318 1.00000
  Hg5 Hg 0.93035 0.06965 0.06965 1.00000
  Hg6 Hg 0.18035 0.31965 0.31965 1.00000
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