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HfCrS4

Alexandria ALEX

Alex-ID: agm005252260 · Space group: Imma (#74)

Basic Information

Formula
HfCrS4
Alex-ID
agm005252260
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
246.36
ų
Cell a
7.0054
Å
Cell b
7.0054
Å
Cell c
7.0054
Å
α angle
120.61
°
β angle
117.43
°
γ angle
91.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCrS4
Hf
2.00 · 16.7%
Cr
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-1.4416
eV/atom
Corrected total energy
-89.4723
eV
Raw total energy
-84.1646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
6.8158
Total magnetisation
4.0808
μB

Additional Information

Prototype ID

ABC4_1859_spg74

Decomposition

HfS2 CrS2

Computed at

2023-05-06 09:14:31.450720

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: agm005252260).

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 agm005252260
data_agm005252260
_cell_length_a     7.00541
_cell_length_b     7.00541
_cell_length_c     7.00541
_cell_angle_alpha  120.60611
_cell_angle_beta   117.42665
_cell_angle_gamma  91.73369
_cell_volume       246.36415
_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 0.50000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  S1 S 0.75322 0.25776 0.00454 1.00000
  S2 S 0.24678 0.25132 0.50454 1.00000
  S3 S 0.21663 0.74233 0.47430 1.00000
  S4 S 0.76803 0.74233 0.02570 1.00000
  S5 S 0.78337 0.25767 0.52570 1.00000
  S6 S 0.23197 0.25767 0.97430 1.00000
  S7 S 0.24678 0.74224 0.99546 1.00000
  S8 S 0.75322 0.74868 0.49546 1.00000
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