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KNbHg

Alexandria ALEX

Alex-ID: agm003085641 · Space group: P2_1/m (#11)

Basic Information

Formula
KNbHg
Alex-ID
agm003085641
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
173.59
ų
Cell a
3.5218
Å
Cell b
13.9876
Å
Cell c
3.5240
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNbHg
K
2.00 · 33.3%
Hg
2.00 · 33.3%
Nb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3637
eV/atom
Formation energy
0.2155
eV/atom
Corrected total energy
-21.7728
eV
Raw total energy
-21.7728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.1322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_185_spg129

Decomposition

Nb KHg

Computed at

2015-07-07 08:26:14

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: agm003085641).

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 agm003085641
data_agm003085641
_cell_length_a     3.52180
_cell_length_b     13.98762
_cell_length_c     3.52399
_cell_angle_alpha  90.01343
_cell_angle_beta   90.00043
_cell_angle_gamma  90.37487
_cell_volume       173.59327
_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 0.94632 0.15949 0.27272 1.00000
  K2 K 0.42728 0.45493 0.77208 1.00000
  Hg1 Hg 0.44164 0.98215 0.77225 1.00000
  Hg2 Hg 0.93201 0.63224 0.27193 1.00000
  Nb1 Nb 0.93809 0.85193 0.27188 1.00000
  Nb2 Nb 0.43564 0.76248 0.77180 1.00000
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