K(Hf3Se4)4

Alexandria ALEX

Alex-ID: agm017387339 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula

K(Hf3Se4)4

Alex-ID

agm017387339

Elements

Sites

Space group

P-6 (#174)

Crystal system

hexagonal

Volume

1,372.74

Å³

Cell a

10.3935

Cell b

10.3935

Cell c

14.6734

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K(Hf3Se4)4

2.00 · 3.4%

24.00 · 41.4%

32.00 · 55.2%

Energy & Stability

Energy above hull

0.0253

eV/atom

Formation energy

-1.2507

eV/atom

Corrected total energy

-425.3283

Raw total energy

-425.3283

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

14.7901

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB12C16_9_spg174

Decomposition

K(HfSe2)4 HfSe

Computed at

2025-03-11 09:53:19

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: agm017387339).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017387339
data_agm017387339
_cell_length_a     10.39353
_cell_length_b     10.39353
_cell_length_c     14.67344
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1372.74223
_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 0.66667 0.33333 0.76687 1.00000
  K2 K 0.66667 0.33333 0.23313 1.00000
  Hf1 Hf 0.79217 0.82196 0.24997 1.00000
  Hf2 Hf 0.79303 0.82158 0.50000 1.00000
  Hf3 Hf 0.79217 0.82196 0.75003 1.00000
  Hf4 Hf 0.79292 0.82192 0.00000 1.00000
  Hf5 Hf 0.02980 0.20783 0.24997 1.00000
  Hf6 Hf 0.02854 0.20697 0.50000 1.00000
  Hf7 Hf 0.02900 0.20708 0.00000 1.00000
  Hf8 Hf 0.02980 0.20783 0.75003 1.00000
  Hf9 Hf 0.17804 0.97020 0.24997 1.00000
  Hf10 Hf 0.17842 0.97146 0.50000 1.00000
  Hf11 Hf 0.17804 0.97020 0.75003 1.00000
  Hf12 Hf 0.17808 0.97100 0.00000 1.00000
  Hf13 Hf 0.15649 0.69715 0.37534 1.00000
  Hf14 Hf 0.15649 0.69715 0.62466 1.00000
  Hf15 Hf 0.15665 0.69765 0.87537 1.00000
  Hf16 Hf 0.15665 0.69765 0.12463 1.00000
  Hf17 Hf 0.30285 0.45934 0.62466 1.00000
  Hf18 Hf 0.30285 0.45934 0.37534 1.00000
  Hf19 Hf 0.30235 0.45899 0.87537 1.00000
  Hf20 Hf 0.30235 0.45899 0.12463 1.00000
  Hf21 Hf 0.54066 0.84351 0.37534 1.00000
  Hf22 Hf 0.54066 0.84351 0.62466 1.00000
  Hf23 Hf 0.54101 0.84335 0.87537 1.00000
  Hf24 Hf 0.54101 0.84335 0.12463 1.00000
  Se1 Se 0.72136 0.03812 0.25010 1.00000
  Se2 Se 0.72105 0.03804 0.50000 1.00000
  Se3 Se 0.72136 0.03812 0.74990 1.00000
  Se4 Se 0.72115 0.03850 0.00000 1.00000
  Se5 Se 0.00000 0.00000 0.37493 1.00000
  Se6 Se 0.00000 0.00000 0.62507 1.00000
  Se7 Se 0.00000 0.00000 0.87498 1.00000
  Se8 Se 0.00000 0.00000 0.12502 1.00000
  Se9 Se 0.96188 0.68324 0.25010 1.00000
  Se10 Se 0.96196 0.68301 0.50000 1.00000
  Se11 Se 0.96188 0.68324 0.74990 1.00000
  Se12 Se 0.96150 0.68265 0.00000 1.00000
  Se13 Se 0.31676 0.27864 0.25010 1.00000
  Se14 Se 0.31699 0.27895 0.50000 1.00000
  Se15 Se 0.31676 0.27864 0.74990 1.00000
  Se16 Se 0.31735 0.27885 0.00000 1.00000
  Se17 Se 0.01461 0.38801 0.37517 1.00000
  Se18 Se 0.01461 0.38801 0.62483 1.00000
  Se19 Se 0.01436 0.38811 0.87525 1.00000
  Se20 Se 0.01436 0.38811 0.12475 1.00000
  Se21 Se 0.37340 0.98539 0.62483 1.00000
  Se22 Se 0.37340 0.98539 0.37517 1.00000
  Se23 Se 0.37375 0.98564 0.87525 1.00000
  Se24 Se 0.37375 0.98564 0.12475 1.00000
  Se25 Se 0.33333 0.66667 0.24994 1.00000
  Se26 Se 0.33333 0.66667 0.50000 1.00000
  Se27 Se 0.33333 0.66667 0.00000 1.00000
  Se28 Se 0.33333 0.66667 0.75006 1.00000
  Se29 Se 0.61199 0.62660 0.37517 1.00000
  Se30 Se 0.61189 0.62625 0.87525 1.00000
  Se31 Se 0.61189 0.62625 0.12475 1.00000
  Se32 Se 0.61199 0.62660 0.62483 1.00000

Get direct link