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Hf2ZrS

Alexandria ALEX

Alex-ID: agm005773056 · Space group: Cmcm (#63)

Basic Information

Formula
Hf2ZrS
Alex-ID
agm005773056
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
153.38
ų
Cell a
3.6021
Å
Cell b
5.3944
Å
Cell c
8.3736
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZrS
Hf
4.00 · 50.0%
Zr
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.9107
eV/atom
Corrected total energy
-72.4509
eV
Raw total energy
-71.1240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
3.9893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_747_spg63

Decomposition

ZrS Hf

Computed at

2023-07-14 17:55:48.757290

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: agm005773056).

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 agm005773056
data_agm005773056
_cell_length_a     3.60213
_cell_length_b     5.39436
_cell_length_c     8.37362
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  109.49838
_cell_volume       153.37818
_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 0.36141 0.72331 0.54679 1.00000
  Hf2 Hf 0.63859 0.27669 0.45321 1.00000
  Hf3 Hf 0.36141 0.72331 0.95321 1.00000
  Hf4 Hf 0.63859 0.27669 0.04679 1.00000
  Zr1 Zr 0.94062 0.88123 0.25000 1.00000
  Zr2 Zr 0.05938 0.11877 0.75000 1.00000
  S1 S 0.77065 0.54210 0.75000 1.00000
  S2 S 0.22935 0.45790 0.25000 1.00000
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