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KHf2(VN2)3

Alexandria ALEX

Alex-ID: agm040664539 · Space group: C2/m (#12)

Basic Information

Formula
KHf2(VN2)3
Alex-ID
agm040664539
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.01
ų
Cell a
6.9509
Å
Cell b
6.9509
Å
Cell c
6.3778
Å
α angle
77.32
°
β angle
77.32
°
γ angle
25.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHf2(VN2)3
K
1.00 · 8.3%
Hf
2.00 · 16.7%
V
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3925
eV/atom
Formation energy
-1.0808
eV/atom
Corrected total energy
-109.0489
eV
Raw total energy
-109.0489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
5.8369
Total magnetisation
1.4660
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

KHf2N3 VN

Computed at

2024-10-15 01:07:50.090021

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: agm040664539).

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 agm040664539
data_agm040664539
_cell_length_a     6.95088
_cell_length_b     6.95088
_cell_length_c     6.37776
_cell_angle_alpha  77.31712
_cell_angle_beta   77.31712
_cell_angle_gamma  25.66134
_cell_volume       130.01322
_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 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.16452 0.16452 0.17251 1.00000
  Hf2 Hf 0.83548 0.83548 0.82749 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.16216 0.16216 0.69067 1.00000
  V3 V 0.83784 0.83784 0.30933 1.00000
  N1 N 0.68410 0.68410 0.41044 1.00000
  N2 N 0.33589 0.33589 0.08507 1.00000
  N3 N 0.31590 0.31590 0.58956 1.00000
  N4 N 0.00043 0.00043 0.79370 1.00000
  N5 N 0.99957 0.99957 0.20630 1.00000
  N6 N 0.66411 0.66411 0.91493 1.00000
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