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HfZr2(HgS2)3

Alexandria ALEX

Alex-ID: agm044676822 · Space group: C2/m (#12)

Basic Information

Formula
HfZr2(HgS2)3
Alex-ID
agm044676822
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.44
ų
Cell a
6.3349
Å
Cell b
6.3349
Å
Cell c
9.6589
Å
α angle
83.67
°
β angle
96.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr2(HgS2)3
Hf
1.00 · 8.3%
Zr
2.00 · 16.7%
Hg
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-1.4589
eV/atom
Corrected total energy
-70.4040
eV
Raw total energy
-66.4232
eV

Electronic Structure

Indirect band gap
0.2571
eV
Direct band gap
0.5557
eV
DOS at Fermi level
0.7005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_317_spg12

Decomposition

HfS2 ZrS2 Hg

Computed at

2025-04-01 21:51:23

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: agm044676822).

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 agm044676822
data_agm044676822
_cell_length_a     6.33487
_cell_length_b     6.33487
_cell_length_c     9.65894
_cell_angle_alpha  83.67202
_cell_angle_beta   96.32798
_cell_angle_gamma  60.00228
_cell_volume       327.43783
_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
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.33332 0.33332 0.50000 1.00000
  Zr2 Zr 0.66668 0.66668 0.50000 1.00000
  Hg1 Hg 0.16648 0.16648 0.00000 1.00000
  Hg2 Hg 0.83352 0.83352 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  S1 S 0.38211 0.94772 0.65550 1.00000
  S2 S 0.27748 0.72252 0.34449 1.00000
  S3 S 0.61789 0.05228 0.34450 1.00000
  S4 S 0.05228 0.61789 0.65550 1.00000
  S5 S 0.72252 0.27748 0.65551 1.00000
  S6 S 0.94772 0.38211 0.34450 1.00000
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