material

Hf2SnC
ID:

mp-4893
DOI:

10.17188/1208470

Tags: High pressure experimental phase Hafnium tin carbide (2/1/1)

Material Details

Final Magnetic Moment
0.005 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
-0.771 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
11.55 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

Topological data for ICSD ID 618052 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 182.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.000 125.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.001 28.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.004 67.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.004 298.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.004 115.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.007 9.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.008 9.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.015 182.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.015 125.0
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.017 168.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.018 67.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.020 153.8
BN (mp-984) <0 0 1> <0 0 1> 0.021 38.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.025 182.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.032 230.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.035 115.4
CdS (mp-672) <0 0 1> <0 0 1> 0.036 182.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.036 115.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.036 67.3
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.049 211.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.050 96.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.054 307.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.055 307.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.060 153.8
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.061 269.2
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.067 125.0
InP (mp-20351) <1 1 1> <0 0 1> 0.070 182.7
GaN (mp-804) <0 0 1> <0 0 1> 0.072 115.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.074 115.4
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.076 168.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.077 153.8
Cu (mp-30) <1 1 1> <0 0 1> 0.077 67.3
Si (mp-149) <1 1 1> <0 0 1> 0.085 153.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.093 96.1
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.096 259.6
Mg (mp-153) <0 0 1> <0 0 1> 0.097 115.4
C (mp-48) <1 0 0> <1 0 1> 0.123 247.6
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.131 240.4
C (mp-66) <1 1 1> <0 0 1> 0.149 67.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.159 86.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.175 67.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.176 240.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.177 269.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.182 182.7
Te2W (mp-22693) <0 1 0> <0 0 1> 0.184 269.2
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.184 182.7
C (mp-66) <1 0 0> <0 0 1> 0.185 201.9
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.196 259.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.196 38.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
242 57 100 0 0 0
57 242 100 0 0 0
100 100 246 0 0 0
0 0 0 92 0 0
0 0 0 0 92 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
5 -0.4 -1.9 0 0 0
-0.4 5 -1.9 0 0 0
-1.9 -1.9 5.6 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 10.8
Shear Modulus GV
87 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr2GaC (mp-20197) 0.0162 0.000 3
Ti2GaC (mp-12537) 0.0197 0.000 3
Zr2SnC (mp-4613) 0.0230 0.000 3
Ti2GaN (mp-1025550) 0.0660 0.000 3
V2GaC (mp-1080835) 0.0303 0.000 3
Co3H (mp-1025425) 0.3953 0.000 2
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 Sn_d C
Final Energy/Atom
-9.0587 eV
Corrected Energy
-72.4695 eV
-72.4695 eV = -72.4695 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 161072
  • 161073
  • 618052
  • 161074
Submitted by
User remarks:
  • Hafnium tin 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)