material

Hf2S

ID:

mp-10000

DOI:

10.17188/1184815


Tags: Hafnium sulfide (2/1)

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
-1.253 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
11.04 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ag (mp-124) <1 0 0> <1 1 0> 0.010 69.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.023 158.9
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.026 138.3
Ag (mp-124) <1 1 1> <0 0 1> 0.032 29.8
Cu (mp-30) <1 0 0> <0 0 1> 0.046 208.6
Au (mp-81) <1 0 0> <1 1 0> 0.047 69.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.051 188.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.060 347.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.065 158.9
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.075 347.7
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.078 276.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.086 307.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.088 347.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.109 307.9
Au (mp-81) <1 1 1> <0 0 1> 0.110 29.8
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.113 276.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.117 307.9
AlN (mp-661) <1 0 0> <0 0 1> 0.121 248.3
AlN (mp-661) <1 1 1> <0 0 1> 0.133 168.9
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.136 248.3
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.136 138.3
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.141 276.6
InP (mp-20351) <1 1 0> <1 0 0> 0.152 199.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.158 69.5
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.159 278.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.159 69.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.162 69.5
C (mp-48) <0 0 1> <0 0 1> 0.175 69.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.184 109.3
Cu (mp-30) <1 1 0> <0 0 1> 0.185 149.0
CdS (mp-672) <1 0 0> <0 0 1> 0.188 198.7
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.198 164.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.219 347.7
SiC (mp-7631) <1 0 1> <0 0 1> 0.227 188.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.236 69.5
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.236 164.5
BN (mp-984) <1 1 1> <0 0 1> 0.238 268.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.242 119.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.275 268.2
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.283 307.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.284 178.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.286 347.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.288 278.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.295 188.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.304 69.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.310 268.2
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.312 158.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.313 278.1
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.314 288.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.317 129.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
197 84 93 0 0 0
84 197 93 0 0 0
93 93 260 0 0 0
0 0 0 98 -0 0
0 0 0 -0 98 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.1 -1.7 0 0 0
-2.1 6.7 -1.7 0 0 0
-1.7 -1.7 5 0 0 0
0 0 0 10.2 0 0
0 0 0 0 10.2 0
0 0 0 0 0 17.6
Shear Modulus GV
76 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
130 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: S Hf_pv
Final Energy/Atom
-9.0442 eV
Corrected Energy
-55.5922 eV
-55.5922 eV = -54.2652 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43203

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)