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K2HfHgSe4

Alexandria ALEX

Alex-ID: agm004769716 · Space group: P2/m (#10)

Basic Information

Formula
K2HfHgSe4
Alex-ID
agm004769716
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
228.51
ų
Cell a
4.0208
Å
Cell b
8.0017
Å
Cell c
7.5959
Å
α angle
69.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2HfHgSe4
K
2.00 · 25.0%
Hf
1.00 · 12.5%
Hg
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-0.9953
eV/atom
Corrected total energy
-34.4437
eV
Raw total energy
-34.4437
eV

Electronic Structure

Indirect band gap
0.4923
eV
Direct band gap
0.6911
eV
DOS at Fermi level
-0.0351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

K2HfSe3 HgSe

Computed at

2023-01-22 02:04:50.369007

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: agm004769716).

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 agm004769716
data_agm004769716
_cell_length_a     4.02082
_cell_length_b     8.00168
_cell_length_c     7.59593
_cell_angle_alpha  69.23498
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99969
_cell_volume       228.51151
_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 0.00000 0.00000 1.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  Hf1 Hf 0.00000 0.49999 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.67822 0.74823 1.00000
  Se2 Se 1.00000 0.32178 0.25177 1.00000
  Se3 Se 0.50000 0.71082 0.30068 1.00000
  Se4 Se 0.50000 0.28918 0.69932 1.00000
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