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K3(MnHg)4

Alexandria ALEX

Alex-ID: agm008971019 · Space group: Immm (#71)

Basic Information

Formula
K3(MnHg)4
Alex-ID
agm008971019
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
315.03
ų
Cell a
14.8652
Å
Cell b
14.8652
Å
Cell c
14.8652
Å
α angle
161.67
°
β angle
162.24
°
γ angle
25.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(MnHg)4
K
3.00 · 27.3%
Mn
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.5859
eV/atom
Formation energy
0.4386
eV/atom
Corrected total energy
-36.6042
eV
Raw total energy
-36.6042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
11.0951
Total magnetisation
16.5818
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

K5Hg7 Mn KHg

Computed at

2024-07-02 22:08:52.870097

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: agm008971019).

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 agm008971019
data_agm008971019
_cell_length_a     14.86523
_cell_length_b     14.86523
_cell_length_c     14.86523
_cell_angle_alpha  161.66549
_cell_angle_beta   162.24338
_cell_angle_gamma  25.63125
_cell_volume       315.02810
_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
  K1 K 0.14964 0.64964 0.50000 1.00000
  K2 K 0.85036 0.35036 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.74892 0.74892 0.00000 1.00000
  Mn2 Mn 0.39770 0.89770 0.50000 1.00000
  Mn3 Mn 0.60230 0.10230 0.50000 1.00000
  Mn4 Mn 0.25108 0.25108 0.00000 1.00000
  Hg1 Hg 0.69631 0.19631 0.50000 1.00000
  Hg2 Hg 0.55295 0.55295 0.00000 1.00000
  Hg3 Hg 0.44705 0.44705 0.00000 1.00000
  Hg4 Hg 0.30369 0.80369 0.50000 1.00000
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