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KZr3(HgSe3)2

Alexandria ALEX

Alex-ID: agm045684493 · Space group: C2/m (#12)

Basic Information

Formula
KZr3(HgSe3)2
Alex-ID
agm045684493
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.08
ų
Cell a
6.5510
Å
Cell b
6.5510
Å
Cell c
9.2195
Å
α angle
83.25
°
β angle
96.75
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZr3(HgSe3)2
K
1.00 · 8.3%
Zr
3.00 · 25.0%
Hg
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-1.1445
eV/atom
Corrected total energy
-62.1462
eV
Raw total energy
-62.1462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

K(ZrSe2)2 K(ZrSe2)4 Hg

Computed at

2025-03-05 04:35:20

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: agm045684493).

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 agm045684493
data_agm045684493
_cell_length_a     6.55101
_cell_length_b     6.55101
_cell_length_c     9.21950
_cell_angle_alpha  83.24964
_cell_angle_beta   96.75036
_cell_angle_gamma  60.00782
_cell_volume       333.07809
_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 0.00000 1.00000
  Zr1 Zr 0.16683 0.16683 0.50000 1.00000
  Zr2 Zr 0.83317 0.83317 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.33346 0.33346 0.00000 1.00000
  Hg2 Hg 0.66654 0.66654 0.00000 1.00000
  Se1 Se 0.44032 0.89341 0.31853 1.00000
  Se2 Se 0.22709 0.77291 0.68157 1.00000
  Se3 Se 0.55968 0.10659 0.68147 1.00000
  Se4 Se 0.10659 0.55968 0.31853 1.00000
  Se5 Se 0.77291 0.22709 0.31843 1.00000
  Se6 Se 0.89341 0.44032 0.68147 1.00000
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