HfS2

Elasticity Data ELA

MP-ID: mp-985829 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

HfS2

MP-ID

mp-985829

Elements

Sites

Density

5.7992

g/cm³

Volume

69.47

Å³

Cell a

3.6397

Cell b

3.6397

Cell c

6.0556

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.63	6.0556	100.0	(0,0,0,1)
28.31	3.1520	25.4	(1,0,-1,0)
28.31	3.1520	12.7	(0,1,-1,0)
29.50	3.0278	6.7	(0,0,0,2)
32.01	2.7960	30.8	(1,-1,0,1)
32.01	2.7960	61.7	(1,0,-1,1)
41.35	2.1836	20.0	(1,-1,0,2)
41.35	2.1836	40.0	(1,0,-1,2)
44.91	2.0185	4.7	(0,0,0,3)
50.13	1.8198	15.1	(2,-1,-1,0)
50.13	1.8198	7.5	(1,1,-2,0)
52.51	1.7428	15.3	(2,-1,-1,1)
52.51	1.7428	7.7	(1,1,-2,1)
53.94	1.6999	15.7	(1,0,-1,3)
53.94	1.6998	7.8	(0,1,-1,3)
58.57	1.5760	1.8	(2,-2,0,0)
58.57	1.5760	3.6	(2,0,-2,0)
59.24	1.5598	4.4	(2,-1,-1,2)
59.24	1.5598	2.2	(1,1,-2,2)
60.72	1.5252	4.9	(2,-2,0,1)
60.72	1.5252	4.9	(2,0,-2,1)
60.72	1.5252	4.9	(0,2,-2,1)
61.23	1.5139	4.0	(0,0,0,4)
66.93	1.3980	4.8	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-1.80700

eV/atom

Energy/atom

-22.21349

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2135

eV/atom

Volume/atom

23.16

Å³

c/a Ratio

1.6638

Electronic Properties

Metallic

Non-metal

Band Gap

1.233

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

14.334

GPa

G_VRH

12.581

GPa

Young's Modulus E

29.200

GPa

Poisson Ratio ν

0.160

Pugh Ratio K/G

1.139

Vickers Hardness Est.

4.552

GPa

Ductility

Ductile

Anisotropy

1,553.845

Lame λ

5.947

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1,553.8450

Homogeneous Poisson ν

0.1600

Debye Temperature

169.1

Sound Velocity

1,619.4

m/s

Homogeneity

0.1600

Related Tasks

Related computation task IDs (7)

aaacilgn aaadjutg aaaehfok aaaenbuw aaafajxb aaafsrdp aaagbmyi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985829

Reference Citation

The crystal structure and related material properties of HfS2 were obtained from the Materials Project database (MP-ID: mp-985829, 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…

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Raw CIF Data

# generated using pymatgen
data_HfS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63966434
_cell_length_b   3.63966402
_cell_length_c   6.05556247
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001252
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfS2
_chemical_formula_sum   'Hf1 S2'
_cell_volume   69.47166295
_cell_formula_units_Z   1
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  0.00000000  0.00000000  -0.00000000  1.0
  S  S1  1  0.66666700  0.33333300  0.76395205  1.0
  S  S2  1  0.33333300  0.66666700  0.23604795  1.0

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