HfS3
弹性数据 ELAMP-ID: mp-9922 · Space group: P2_1/m (#11)
Basic Information
Formula
HfS3
MP-ID
mp-9922
Elements
2
Sites
8
Density
5.4319
g/cm³
Volume
167.94
ų
Cell a
3.5989
Å
Cell b
5.1340
Å
Cell c
9.1691
Å
α Angle
97.56
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 9.73 | 9.0895 | 100.0 | (0,0,1) |
| 17.42 | 5.0894 | 5.5 | (0,1,0) |
| 18.83 | 4.7128 | 36.2 | (0,1,-1) |
| 19.53 | 4.5447 | 10.6 | (0,0,2) |
| 21.10 | 4.2109 | 42.7 | (0,1,1) |
| 24.48 | 3.6358 | 24.8 | (0,1,-2) |
| 26.64 | 3.3461 | 15.7 | (1,0,1) |
| 27.99 | 3.1880 | 9.3 | (0,1,2) |
| 29.48 | 3.0298 | 4.9 | (0,0,3) |
| 30.42 | 2.9384 | 19.0 | (1,1,0) |
| 31.27 | 2.8603 | 11.9 | (1,1,-1) |
| 31.71 | 2.8214 | 68.8 | (1,0,2) |
| 32.34 | 2.7684 | 1.3 | (0,1,-3) |
| 32.73 | 2.7358 | 3.1 | (1,1,1) |
| 35.27 | 2.5447 | 11.5 | (0,2,0) |
| 35.36 | 2.5387 | 11.6 | (0,2,-1) |
| 37.70 | 2.3864 | 9.7 | (1,1,2) |
| 37.95 | 2.3709 | 4.6 | (0,2,1) |
| 38.19 | 2.3564 | 3.8 | (0,2,-2) |
| 38.85 | 2.3178 | 5.7 | (1,0,3) |
| 39.66 | 2.2724 | 6.9 | (0,0,4) |
| 41.14 | 2.1943 | 21.0 | (1,1,-3) |
| 41.33 | 2.1847 | 2.2 | (0,1,-4) |
| 42.96 | 2.1054 | 3.5 | (0,2,2) |
Energy Properties
Formation Energy/atom
-1.37380
eV/atom
Energy/atom
-18.68719
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.6872
eV/atom
Volume/atom
20.99
ų
c/a Ratio
2.5478
Electronic Properties
Metallic
Non-metal
Band Gap
1.119
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
16.695
GPa
GVRH
12.408
GPa
Young's Modulus E
29.833
GPa
Poisson Ratio ν
0.202
Pugh Ratio K/G
1.346
Vickers Hardness Est.
3.167
GPa
Ductility
Ductile
Anisotropy
28.925
Lame λ
8.423
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
28.9250
Homogeneous Poisson ν
0.2020
Debye Temperature
180.1
K
Sound Velocity
1,668.9
m/s
Homogeneity
0.2020
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9922
Reference Citation
The crystal structure and related material properties of HfS3 were obtained from the Materials Project database (MP-ID: mp-9922, 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
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Raw CIF Data
# generated using pymatgen
data_HfS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59888445
_cell_length_b 5.13401151
_cell_length_c 9.16909621
_cell_angle_alpha 97.55719919
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfS3
_chemical_formula_sum 'Hf2 S6'
_cell_volume 167.94324379
_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 0.25000000 0.28558485 0.65135954 1.0
Hf Hf1 1 0.75000000 0.71441515 0.34864046 1.0
S S2 1 0.25000000 0.87572904 0.17818478 1.0
S S3 1 0.75000000 0.12427096 0.82181422 1.0
S S4 1 0.75000000 0.23770236 0.44809899 1.0
S S5 1 0.25000000 0.76229764 0.55190101 1.0
S S6 1 0.75000000 0.52715722 0.82195145 1.0
S S7 1 0.25000000 0.47284278 0.17804855 1.0
