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KNbHg

Alexandria ALEX

Alex-ID: agm003085656 · Space group: Pnma (#62)

Basic Information

Formula
KNbHg
Alex-ID
agm003085656
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
336.08
ų
Cell a
9.8183
Å
Cell b
3.2618
Å
Cell c
10.4943
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNbHg
K
4.00 · 33.3%
Nb
4.00 · 33.3%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.6032
eV/atom
Formation energy
0.4549
eV/atom
Corrected total energy
-40.6724
eV
Raw total energy
-40.6724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
7.0926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_20_spg62

Decomposition

Nb KHg

Computed at

2015-09-01 21:12:44

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: agm003085656).

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 agm003085656
data_agm003085656
_cell_length_a     9.81834
_cell_length_b     3.26177
_cell_length_c     10.49433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.08309
_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 0.07344 0.25000 0.83878 1.00000
  K2 K 0.42656 0.75000 0.33878 1.00000
  K3 K 0.92656 0.75000 0.16122 1.00000
  K4 K 0.57344 0.25000 0.66122 1.00000
  Nb1 Nb 0.08530 0.25000 0.45355 1.00000
  Nb2 Nb 0.41470 0.75000 0.95355 1.00000
  Nb3 Nb 0.91470 0.75000 0.54645 1.00000
  Nb4 Nb 0.58530 0.25000 0.04645 1.00000
  Hg1 Hg 0.73678 0.25000 0.37169 1.00000
  Hg2 Hg 0.76322 0.75000 0.87169 1.00000
  Hg3 Hg 0.26322 0.75000 0.62831 1.00000
  Hg4 Hg 0.23678 0.25000 0.12831 1.00000
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