material

Hf5Sn4

ID:

mp-510691

DOI:

10.17188/1263056


Tags: Hafnium stannide (5/4)

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
-0.396 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
11.52 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/mcm [193]
Hall
-P 6c 2
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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.007 66.7
Mg (mp-153) <1 0 1> <1 0 0> 0.015 207.5
CdS (mp-672) <0 0 1> <0 0 1> 0.016 200.0
C (mp-66) <1 1 1> <0 0 1> 0.017 66.7
BN (mp-984) <0 0 1> <0 0 1> 0.019 266.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.022 66.7
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.026 253.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.027 66.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.034 155.6
GaSe (mp-1943) <1 0 0> <1 1 0> 0.036 269.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.038 66.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.039 66.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.040 66.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.041 311.2
Ag (mp-124) <1 1 0> <1 1 0> 0.042 269.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.051 66.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.052 66.7
Au (mp-81) <1 1 0> <1 1 0> 0.054 269.5
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.059 207.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.063 259.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.071 259.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.076 155.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.089 200.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.099 155.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.111 200.0
Al (mp-134) <1 1 1> <0 0 1> 0.120 200.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.120 200.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.124 311.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.125 155.6
Ag (mp-124) <1 1 1> <0 0 1> 0.134 266.7
GaN (mp-804) <1 0 1> <1 0 0> 0.134 207.5
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.148 207.5
Ni (mp-23) <1 0 0> <1 0 0> 0.193 311.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.220 200.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.229 200.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.249 155.6
BN (mp-984) <1 1 0> <0 0 1> 0.249 66.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.253 155.6
Au (mp-81) <1 1 1> <0 0 1> 0.279 266.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.280 89.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.286 311.2
Te2W (mp-22693) <0 1 0> <0 0 1> 0.292 266.7
BN (mp-984) <1 0 0> <1 1 0> 0.307 269.5
MgO (mp-1265) <1 1 1> <1 0 1> 0.309 253.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.315 66.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.325 311.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.334 155.6
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.346 266.7
InAs (mp-20305) <1 1 0> <0 0 1> 0.350 266.7
Cu (mp-30) <1 1 1> <0 0 1> 0.357 66.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
202 79 53 0 0 0
79 202 53 0 0 0
53 53 229 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
6 -2.1 -0.9 0 0 0
-2.1 6 -0.9 0 0 0
-0.9 -0.9 4.8 0 0 0
0 0 0 17.9 0 0
0 0 0 0 17.9 0
0 0 0 0 0 16.3
Shear Modulus GV
64 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Sn_d Hf_pv
Final Energy/Atom
-7.7083 eV
Corrected Energy
-138.7498 eV
-138.7498 eV = -138.7498 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107313

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)