material

HfS3

ID:

mp-9922

DOI:

10.17188/1316985

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Hafnium sulfide (1/3)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.698 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.09 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.133 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgO (mp-1265) <1 1 1> <1 0 -1> 0.000 188.1
Mg (mp-153) <0 0 1> <1 0 -1> 0.000 263.4
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.002 280.4
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.003 70.1
MoS2 (mp-1434) <0 0 1> <1 0 -1> 0.003 263.4
WS2 (mp-224) <0 0 1> <1 0 -1> 0.004 263.4
AlN (mp-661) <1 1 1> <1 0 -1> 0.004 112.9
Te2W (mp-22693) <1 1 0> <0 0 1> 0.005 111.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.005 260.4
ZrO2 (mp-2858) <0 1 0> <1 0 -1> 0.006 112.9
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.007 280.4
Fe2O3 (mp-24972) <1 0 0> <0 1 1> 0.010 211.9
LaF3 (mp-905) <1 0 1> <1 0 0> 0.010 70.1
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.011 140.2
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.017 259.0
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.023 55.8
AlN (mp-661) <1 0 0> <1 1 -1> 0.023 62.3
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.024 303.7
Cu (mp-30) <1 1 0> <0 0 1> 0.027 18.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.028 280.4
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.028 243.0
GaTe (mp-542812) <1 0 0> <0 0 1> 0.034 223.2
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.035 148.8
Au (mp-81) <1 1 0> <0 0 1> 0.037 74.4
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.038 243.0
TiO2 (mp-390) <1 1 0> <1 0 0> 0.039 105.2
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.043 124.9
LaF3 (mp-905) <0 0 1> <1 0 0> 0.046 140.2
MgO (mp-1265) <1 0 0> <0 1 0> 0.047 148.8
ZnO (mp-2133) <1 0 0> <1 1 -1> 0.047 124.5
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.050 264.9
Te2W (mp-22693) <0 1 0> <1 1 1> 0.053 323.8
Fe3O4 (mp-19306) <1 1 0> <0 0 1> 0.054 204.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.055 105.2
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.057 303.7
ZnO (mp-2133) <1 1 1> <1 1 1> 0.058 64.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.059 279.0
BN (mp-984) <0 0 1> <1 1 -1> 0.059 186.8
TiO2 (mp-390) <1 0 0> <1 1 0> 0.061 182.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.063 93.0
YVO4 (mp-19133) <1 1 0> <1 0 -1> 0.065 263.4
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 0 1> 0.065 148.8
Ga2O3 (mp-886) <1 1 -1> <1 1 0> 0.068 243.0
GaN (mp-804) <0 0 1> <1 0 -1> 0.070 263.4
GaTe (mp-542812) <1 0 1> <0 0 1> 0.073 297.5
CdS (mp-672) <1 1 0> <0 0 1> 0.073 148.8
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.074 130.2
Ag (mp-124) <1 1 0> <0 0 1> 0.077 74.4
LaF3 (mp-905) <1 1 0> <1 0 0> 0.078 280.4
DyScO3 (mp-31120) <0 1 0> <1 0 -1> 0.080 338.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
6 2 2 0 0 0
2 139 19 0 0 0
2 19 88 0 -0 0
0 0 0 31 0 0
0 0 -0 0 1 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
161.9 -1.4 -4.1 0 -12.1 0
-1.4 7.4 -1.5 0 -0.5 0
-4.1 -1.5 11.8 0 1.1 0
0 0 0 32.5 0 -0.3
-12.1 -0.5 1.1 0 703.4 0
0 0 0 -0.3 0 615.6
Shear Modulus GV
21 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
32.48
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.94 -0.00 0.00
-0.00 7.17 -0.36
0.00 -0.36 4.30
Dielectric Tensor εij (total)
14.96 -0.00 0.00
-0.00 9.21 -0.60
0.00 -0.60 4.63
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.47
Polycrystalline dielectric constant εpoly
(total)
9.60
Refractive Index n
2.54
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: S Hf_pv
Final Energy/Atom
-6.7848 eV
Corrected Energy
-58.2589 eV
-58.2589 eV = -54.2782 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42074

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)