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K2Hf2VSe6

Alexandria ALEX

Alex-ID: agm032172984 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Hf2VSe6
Alex-ID
agm032172984
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.68
ų
Cell a
6.6058
Å
Cell b
6.6058
Å
Cell c
8.2249
Å
α angle
82.21
°
β angle
97.79
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Hf2VSe6
K
2.00 · 18.2%
Hf
2.00 · 18.2%
V
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2475
eV/atom
Corrected total energy
-65.8964
eV
Raw total energy
-65.8964
eV

Electronic Structure

Indirect band gap
0.2469
eV
Direct band gap
0.3414
eV
DOS at Fermi level
1.0131
Total magnetisation
3.0212
μB

Additional Information

Prototype ID

AB2C2D6_240_spg166

Decomposition

K2Hf2VSe6

Computed at

2025-02-27 09:23:22

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: agm032172984).

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 agm032172984
data_agm032172984
_cell_length_a     6.60584
_cell_length_b     6.60584
_cell_length_c     8.22487
_cell_angle_alpha  82.21446
_cell_angle_beta   97.78554
_cell_angle_gamma  60.14350
_cell_volume       299.68246
_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 0.83249 0.83249 0.50000 1.00000
  K2 K 0.16751 0.16751 0.50000 1.00000
  Hf1 Hf 0.33237 0.33237 0.00000 1.00000
  Hf2 Hf 0.66763 0.66763 0.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.26752 0.73248 0.80751 1.00000
  Se2 Se 0.60477 0.06741 0.80679 1.00000
  Se3 Se 0.73248 0.26752 0.19249 1.00000
  Se4 Se 0.93259 0.39523 0.80679 1.00000
  Se5 Se 0.39523 0.93259 0.19321 1.00000
  Se6 Se 0.06741 0.60477 0.19321 1.00000
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