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K3Hf2CuSe6

Alexandria ALEX

Alex-ID: agm004635576 · Space group: C2/m (#12)

Basic Information

Formula
K3Hf2CuSe6
Alex-ID
agm004635576
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.48
ų
Cell a
6.9440
Å
Cell b
6.9440
Å
Cell c
7.9093
Å
α angle
98.03
°
β angle
98.03
°
γ angle
121.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Hf2CuSe6
K
3.00 · 25.0%
Hf
2.00 · 16.7%
Cu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-1.1260
eV/atom
Corrected total energy
-61.8284
eV
Raw total energy
-61.8284
eV

Electronic Structure

Indirect band gap
0.9000
eV
Direct band gap
1.0268
eV
DOS at Fermi level
-0.1131
Total magnetisation
0.0292
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

K2HfSe3 KHfCuSe3

Computed at

2022-06-27 13:54:26.402119

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: agm004635576).

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 agm004635576
data_agm004635576
_cell_length_a     6.94403
_cell_length_b     6.94403
_cell_length_c     7.90933
_cell_angle_alpha  98.03349
_cell_angle_beta   98.03349
_cell_angle_gamma  120.99662
_cell_volume       313.48136
_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 0.16037 0.83963 0.50000 1.00000
  K2 K 0.83963 0.16037 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.33199 0.66801 0.00000 1.00000
  Hf2 Hf 0.66801 0.33199 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93565 0.58764 0.80269 1.00000
  Se2 Se 0.72877 0.72877 0.18590 1.00000
  Se3 Se 0.06435 0.41236 0.19731 1.00000
  Se4 Se 0.58764 0.93565 0.80269 1.00000
  Se5 Se 0.27123 0.27123 0.81410 1.00000
  Se6 Se 0.41236 0.06435 0.19731 1.00000
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