Basic Information
Formula
Hf2S
MP-ID
mp-10000
Elements
2
Sites
6
Density
11.1829
g/cm³
Volume
115.54
ų
Cell a
3.3743
Å
Cell b
3.3743
Å
Cell c
11.7174
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.12 | 5.8587 | 9.7 | (0,0,0,2) |
| 30.52 | 2.9294 | 23.3 | (0,0,0,4) |
| 30.59 | 2.9222 | 22.1 | (1,0,-1,0) |
| 31.55 | 2.8354 | 21.7 | (1,0,-1,1) |
| 31.55 | 2.8354 | 43.5 | (1,-1,0,1) |
| 34.29 | 2.6150 | 4.1 | (1,0,-1,2) |
| 34.29 | 2.6150 | 8.2 | (1,-1,0,2) |
| 38.47 | 2.3398 | 100.0 | (1,0,-1,3) |
| 43.76 | 2.0688 | 25.3 | (1,0,-1,4) |
| 46.50 | 1.9529 | 11.5 | (0,0,0,6) |
| 54.38 | 1.6871 | 21.6 | (2,-1,-1,0) |
| 54.38 | 1.6871 | 10.8 | (1,-2,1,0) |
| 56.69 | 1.6237 | 1.6 | (1,0,-1,6) |
| 56.69 | 1.6237 | 3.2 | (1,-1,0,6) |
| 56.79 | 1.6213 | 1.6 | (2,-1,-1,2) |
| 63.65 | 1.4620 | 12.1 | (2,-1,-1,4) |
| 63.65 | 1.4620 | 6.0 | (1,-2,1,4) |
| 63.69 | 1.4611 | 2.0 | (2,-2,0,0) |
| 64.11 | 1.4525 | 22.8 | (1,0,-1,7) |
| 64.24 | 1.4499 | 2.9 | (2,0,-2,1) |
| 64.24 | 1.4499 | 5.8 | (2,-2,0,1) |
| 68.57 | 1.3685 | 6.2 | (2,0,-2,3) |
| 68.57 | 1.3685 | 12.4 | (2,-2,0,3) |
| 72.26 | 1.3075 | 1.9 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
-1.17140
eV/atom
Energy/atom
-33.95036
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.9504
eV/atom
Volume/atom
19.26
ų
c/a Ratio
3.4726
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
133.807
GPa
GVRH
77.674
GPa
Young's Modulus E
195.243
GPa
Poisson Ratio ν
0.257
Pugh Ratio K/G
1.723
Vickers Hardness Est.
10.505
GPa
Ductility
Ductile
Anisotropy
0.268
Lame λ
82.024
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.667
Element Family
5d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2680
Homogeneous Poisson ν
0.2570
Debye Temperature
325.2
K
Sound Velocity
2,928.2
m/s
Homogeneity
0.2570
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10000
Reference Citation
The crystal structure and related material properties of Hf2S were obtained from the Materials Project database (MP-ID: mp-10000, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Hf2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37427404
_cell_length_b 3.37427349
_cell_length_c 11.71740703
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999520
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2S
_chemical_formula_sum 'Hf4 S2'
_cell_volume 115.53745582
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.66666700 0.33333300 0.89981164 1.0
Hf Hf1 1 0.33333300 0.66666700 0.39981164 1.0
Hf Hf2 1 0.66666700 0.33333300 0.60018836 1.0
Hf Hf3 1 0.33333300 0.66666700 0.10018836 1.0
S S4 1 0.00000000 0.00000000 0.75000000 1.0
S S5 1 -0.00000000 -0.00000000 0.25000000 1.0
