material

Hf2CS
ID:

mp-13137
DOI:

10.17188/1189407

Tags: Hafnium sulfide carbide (2/1/1)

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
NM
Formation Energy / Atom
-1.505 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
11.15 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

Electronic Structure

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.002 158.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.014 188.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.022 158.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.036 306.7
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.036 122.4
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.043 346.3
PbS (mp-21276) <1 1 0> <1 0 0> 0.050 204.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.052 306.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.091 69.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.093 69.3
Ag (mp-124) <1 1 1> <0 0 1> 0.096 29.7
C (mp-48) <0 0 1> <0 0 1> 0.104 69.3
Cu (mp-30) <1 0 0> <0 0 1> 0.106 207.8
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.143 204.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.144 346.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.155 69.3
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.159 70.7
AlN (mp-661) <1 0 0> <1 0 1> 0.171 125.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.204 277.0
Au (mp-81) <1 1 1> <0 0 1> 0.222 29.7
Cu (mp-30) <1 1 0> <0 0 1> 0.228 148.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.241 247.4
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.250 346.3
AlN (mp-661) <1 1 1> <0 0 1> 0.256 168.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.263 204.0
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.282 277.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.293 69.3
GaP (mp-2490) <1 1 0> <0 0 1> 0.298 346.3
C (mp-66) <1 0 0> <0 0 1> 0.298 207.8
InP (mp-20351) <1 1 0> <1 0 0> 0.314 204.0
PbSe (mp-2201) <1 1 0> <0 0 1> 0.316 277.0
Si (mp-149) <1 1 1> <0 0 1> 0.321 158.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.332 108.8
Cu (mp-30) <1 1 1> <0 0 1> 0.337 69.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.338 158.3
CdS (mp-672) <1 0 0> <0 0 1> 0.338 197.9
GaN (mp-804) <0 0 1> <0 0 1> 0.348 118.7
InP (mp-20351) <1 1 1> <0 0 1> 0.353 188.0
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.359 306.7
CdS (mp-672) <1 1 0> <1 0 0> 0.359 244.8
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.360 128.6
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.362 247.4
GaSb (mp-1156) <1 1 0> <0 0 1> 0.368 277.0
C (mp-48) <1 0 0> <1 1 1> 0.370 214.1
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.382 204.0
SiC (mp-7631) <1 0 1> <0 0 1> 0.403 188.0
C (mp-48) <1 1 0> <0 0 1> 0.406 237.5
Ge (mp-32) <1 1 0> <1 1 0> 0.406 141.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.408 70.7
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.412 285.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
318 90 112 0 0 0
90 318 112 0 0 0
112 112 332 0 0 0
0 0 0 145 0 0
0 0 0 0 145 0
0 0 0 0 0 114
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.7 -1 0 0 0
-0.7 3.7 -1 0 0 0
-1 -1 3.7 0 0 0
0 0 0 6.9 0 0
0 0 0 0 6.9 0
0 0 0 0 0 8.8
Shear Modulus GV
124 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
122 GPa
Bulk Modulus KR
177 GPa
Shear Modulus GVRH
123 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaMnO2 (mp-971647) 0.0955 0.108 3
Nb2PC (mp-9987) 0.0561 0.000 3
V2PC (mp-8044) 0.0792 0.000 3
Ti2CS (mp-3732) 0.0672 0.000 3
Zr2CS (mp-5025) 0.0291 0.000 3
Na3Mn2SbO6 (mp-985626) 0.5964 0.361 4
Na3Ni2SbO6 (mp-971678) 0.5021 0.000 4
Na2Li(NiO2)3 (mp-773956) 0.5915 0.031 4
Na3Co2SbO6 (mp-561940) 0.5878 0.015 4
Na3Co2SbO6 (mp-19087) 0.5411 0.000 4
MoC (mp-567925) 0.4417 0.214 2
TlS (mp-998912) 0.4176 0.062 2
ZrP (mp-11345) 0.4427 0.000 2
TiS (mp-557762) 0.4025 0.139 2
NbN (mp-15799) 0.4452 0.206 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.5384 0.139 5
Na (mp-999501) 0.5081 0.114 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Hf_pv C S
Final Energy/Atom
-9.6586 eV
Corrected Energy
-78.5960 eV
-78.5960 eV = -77.2691 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 162461
Submitted by
User remarks:
  • Hafnium sulfide carbide (2/1/1)

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)