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HfZr2CrS6

Alexandria ALEX

Alex-ID: agm004960064 · Space group: R3 (#146)

Basic Information

Formula
HfZr2CrS6
Alex-ID
agm004960064
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
203.94
ų
Cell a
6.2927
Å
Cell b
6.2918
Å
Cell c
6.9680
Å
α angle
63.17
°
β angle
63.19
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr2CrS6
Hf
1.00 · 10.0%
Zr
2.00 · 20.0%
Cr
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-1.6861
eV/atom
Corrected total energy
-78.2990
eV
Raw total energy
-74.3182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
5.5598
Total magnetisation
3.3176
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Zr2S3 Cr3S4 HfS2 Cr

Computed at

2022-08-02 21:56:01.703241

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: agm004960064).

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 agm004960064
data_agm004960064
_cell_length_a     6.29267
_cell_length_b     6.29178
_cell_length_c     6.96796
_cell_angle_alpha  63.16764
_cell_angle_beta   63.19103
_cell_angle_gamma  60.00660
_cell_volume       203.93920
_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 0.82923 0.82904 0.51240 1.00000
  Zr1 Zr 0.50646 0.50659 0.48097 1.00000
  Zr2 Zr 0.00745 0.00710 0.97838 1.00000
  Cr1 Cr 0.32784 0.32857 0.01506 1.00000
  S1 S 0.58481 0.23681 0.25006 1.00000
  S2 S 0.23660 0.92855 0.25037 1.00000
  S3 S 0.92829 0.58472 0.25014 1.00000
  S4 S 0.42613 0.72431 0.75939 1.00000
  S5 S 0.72425 0.09001 0.75945 1.00000
  S6 S 0.09053 0.42590 0.75898 1.00000
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