material

HfSn

ID:

mp-21328

DOI:

10.17188/1196747


Tags: High pressure experimental phase Hafnium tin (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
Non-magnetic
Formation Energy / Atom
-0.274 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.092 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
10.84 g/cm3

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

Decomposes To
HfSn2 + Hf5Sn4
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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

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]
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.001 222.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.002 64.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.007 289.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.007 32.1
BN (mp-984) <1 0 1> <1 1 0> 0.012 181.7
Ni (mp-23) <1 0 0> <1 0 0> 0.014 160.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.024 222.6
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.027 257.0
C (mp-66) <1 0 0> <1 0 0> 0.027 64.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.029 222.6
TePb (mp-19717) <1 1 1> <1 1 1> 0.032 222.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.033 181.7
Au (mp-81) <1 1 0> <1 1 0> 0.038 272.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.041 224.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.041 90.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.042 224.9
CdS (mp-672) <1 0 0> <1 1 0> 0.043 318.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.046 289.1
NaCl (mp-22862) <1 1 1> <1 1 1> 0.052 55.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.054 45.4
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.056 128.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.060 32.1
C (mp-48) <0 0 1> <1 0 0> 0.064 257.0
Al (mp-134) <1 1 1> <1 0 0> 0.064 224.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.064 166.9
ZnO (mp-2133) <1 1 1> <1 1 0> 0.070 318.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.074 289.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.081 128.5
C (mp-48) <1 0 1> <1 0 0> 0.083 257.0
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.084 333.9
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.092 318.0
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.093 128.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.094 64.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.099 136.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.100 96.4
BN (mp-984) <1 0 0> <1 0 0> 0.100 96.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.101 45.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.111 272.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.113 32.1
Ag (mp-124) <1 1 0> <1 1 0> 0.114 272.6
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.123 160.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.126 222.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.129 353.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.164 166.9
Mg (mp-153) <1 0 1> <1 1 0> 0.174 227.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.182 128.5
Mg (mp-153) <1 0 0> <1 1 0> 0.185 181.7
Al (mp-134) <1 1 0> <1 1 0> 0.185 45.4
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.188 257.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.191 64.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
174 66 66 0 0 0
66 174 66 0 0 0
66 66 174 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
7.3 -2 -2 0 0 0
-2 7.3 -2 0 0 0
-2 -2 7.3 0 0 0
0 0 0 198.3 0 0
0 0 0 0 198.3 0
0 0 0 0 0 198.3
Shear Modulus GV
25 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
10.56
Poisson's Ratio
0.42

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SnRh (mp-317) 0.0363 0.000 2
ZrSb (mp-569671) 0.0171 0.000 2
GaPd (mp-1078526) 0.0387 0.000 2
HfSb (mp-1079914) 0.0309 0.000 2
CoSi (mp-7577) 0.0670 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: Sn_d Hf_pv
Final Energy/Atom
-7.2563 eV
Corrected Energy
-58.0502 eV
-58.0502 eV = -58.0502 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104272
Submitted by
User remarks:
  • High pressure experimental phase
  • Hafnium tin (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)