material

Hf5Sn3

ID:

mp-21104

DOI:

10.17188/1196384


Tags: Hafnium tin (5/3) Hafnium stannide (5/3)

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
-0.379 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
11.70 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]
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 61.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 61.8
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.019 235.5
InP (mp-20351) <1 1 1> <0 0 1> 0.026 61.8
Mg (mp-153) <0 0 1> <0 0 1> 0.028 61.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.042 251.7
CdS (mp-672) <0 0 1> <0 0 1> 0.060 61.8
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.063 167.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.079 185.3
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.082 167.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.085 242.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.085 242.2
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.109 167.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.118 61.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.123 185.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.133 308.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.160 251.7
BN (mp-984) <1 1 1> <1 0 0> 0.161 339.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.190 145.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.193 96.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.197 145.3
Al (mp-134) <1 1 0> <1 1 0> 0.200 251.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.200 145.3
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.223 208.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.227 61.8
ZnO (mp-2133) <1 1 1> <1 1 0> 0.234 251.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.235 193.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.235 193.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.254 145.3
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.259 251.7
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.260 251.7
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.271 208.4
Ni (mp-23) <1 0 0> <1 1 1> 0.281 208.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.284 48.4
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.289 308.8
C (mp-66) <1 0 0> <1 0 0> 0.303 193.8
Cu (mp-30) <1 0 0> <1 0 0> 0.310 193.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.316 251.7
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.333 308.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.351 185.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.354 339.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.366 339.1
InP (mp-20351) <1 1 0> <0 0 1> 0.379 247.1
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.389 104.2
Ni (mp-23) <1 1 0> <1 0 1> 0.421 157.0
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.424 208.4
ZnO (mp-2133) <1 0 0> <0 0 1> 0.428 308.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.429 193.8
AlN (mp-661) <1 0 1> <1 0 0> 0.454 193.8
LiF (mp-1138) <1 1 1> <1 0 1> 0.467 235.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
192 111 49 -0 0 0
111 192 49 0 0 0
49 49 219 -0 0 0
0 -0 -0 38 0 -0
-0 -0 0 0 38 0
0 0 0 -0 -0 40
Compliance Tensor Sij (10-12Pa-1)
8 -4.4 -0.8 0 0 0
-4.4 8 -0.8 0 0 0
-0.8 -0.8 4.9 0 0 0
0 0 0 26.5 0 0
0 0 0 0 26.5 0
0 0 0 0 0 24.8
Shear Modulus GV
49 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
113 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Sn_d Hf_pv
Final Energy/Atom
-8.1039 eV
Corrected Energy
-129.6623 eV
-129.6623 eV = -129.6623 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104273
  • 638939
  • 638947

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)