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MnHgBi

Alexandria ALEX

Alex-ID: agm013475673 · Space group: C2/m (#12)

Basic Information

Formula
MnHgBi
Alex-ID
agm013475673
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.39
ų
Cell a
6.3134
Å
Cell b
6.3134
Å
Cell c
5.6191
Å
α angle
78.05
°
β angle
78.05
°
γ angle
40.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnHgBi
Mn
2.00 · 33.3%
Hg
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2587
eV/atom
Formation energy
0.2587
eV/atom
Corrected total energy
-25.2710
eV
Raw total energy
-25.2710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
4.2139
Total magnetisation
7.2818
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Mn Hg Bi

Computed at

2024-07-10 20:51:51.511089

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: agm013475673).

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 agm013475673
data_agm013475673
_cell_length_a     6.31339
_cell_length_b     6.31339
_cell_length_c     5.61911
_cell_angle_alpha  78.04734
_cell_angle_beta   78.04734
_cell_angle_gamma  40.68221
_cell_volume       142.39285
_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 0.22417 0.22417 0.15402 1.00000
  Mn2 Mn 0.77583 0.77583 0.84598 1.00000
  Hg1 Hg 0.56438 0.56438 0.22165 1.00000
  Hg2 Hg 0.43562 0.43562 0.77835 1.00000
  Bi1 Bi 0.85599 0.85599 0.31553 1.00000
  Bi2 Bi 0.14401 0.14401 0.68447 1.00000
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