material

Hf3SnO8
ID:

mp-761842
DOI:

10.17188/1292317

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
-3.526 eV

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

Energy Above Hull / Atom
0.026 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
8.72 g/cm3

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

Decomposes To
SnO2 + HfO2
Band Gap
3.637 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
P2 [3]
Hall
P 2y
Point Group
2
Crystal System
monoclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.002 283.6
PbS (mp-21276) <1 1 0> <0 0 1> 0.002 255.2
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.008 208.4
Ge (mp-32) <1 0 0> <1 0 1> 0.012 166.7
AlN (mp-661) <0 0 1> <1 1 1> 0.014 245.0
Cu (mp-30) <1 0 0> <1 0 1> 0.017 208.4
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.020 199.1
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.021 199.1
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.022 141.8
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.025 128.9
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.030 180.4
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.032 128.9
Ge (mp-32) <1 1 0> <0 0 1> 0.034 141.8
C (mp-48) <1 0 0> <0 1 1> 0.036 38.3
KCl (mp-23193) <1 1 0> <0 1 0> 0.043 232.0
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.053 56.7
GaAs (mp-2534) <1 0 0> <1 0 1> 0.054 166.7
CsI (mp-614603) <1 0 0> <0 1 1> 0.054 306.6
CdS (mp-672) <1 0 1> <0 1 1> 0.058 229.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.063 368.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.072 125.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.074 198.5
Ni (mp-23) <1 1 1> <0 0 1> 0.086 85.1
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.088 199.1
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.090 335.0
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.096 166.7
GaAs (mp-2534) <1 1 0> <0 0 1> 0.096 141.8
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.125 245.0
C (mp-48) <0 0 1> <0 0 1> 0.129 85.1
Au (mp-81) <1 0 0> <0 1 1> 0.137 191.6
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.150 141.8
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.153 206.2
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.160 125.0
CdS (mp-672) <1 1 0> <1 0 1> 0.166 250.0
Ag (mp-124) <1 0 0> <0 1 1> 0.168 191.6
Al (mp-134) <1 0 0> <0 0 1> 0.171 198.5
GaSe (mp-1943) <0 0 1> <1 1 0> 0.175 199.1
Ni (mp-23) <1 1 0> <0 1 0> 0.178 51.5
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.179 98.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.180 151.7
Te2W (mp-22693) <1 0 0> <1 0 1> 0.181 291.7
KP(HO2)2 (mp-23959) <1 1 1> <1 1 0> 0.182 159.3
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.192 151.7
SrTiO3 (mp-4651) <1 1 0> <0 1 1> 0.199 306.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.201 151.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.202 151.7
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.202 141.8
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.209 153.3
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.210 91.0
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.214 180.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
301 91 157 0 2 0
91 255 160 0 11 0
157 160 281 0 2 0
0 0 0 99 0 4
2 11 2 0 101 0
0 0 0 4 0 63
Compliance Tensor Sij (10-12Pa-1)
4.7 0 -2.6 0 0 0
0 6.1 -3.5 0 -0.6 0
-2.6 -3.5 7 0 0.3 0
0 0 0 10.1 0 -0.6
0 -0.6 0.3 0 10 0
0 0 0 -0.6 0 16
Shear Modulus GV
81 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
181 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.31

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.07527 0.00000 -0.14593
-0.07919 -0.01435 -0.03713 0.00000 -0.11030 0.00000
0.00000 0.00000 0.00000 0.29885 0.00000 -0.37312
Piezoelectric Modulus ‖eij‖max
0.48319 C/m2
Crystallographic Direction vmax
1.00000
6.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.78 0.00 -0.01
0.00 4.47 0.00
-0.01 0.00 4.62
Dielectric Tensor εij (total)
21.43 0.00 1.00
0.00 18.05 0.00
1.00 0.00 20.11
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.62
Polycrystalline dielectric constant εpoly
(total)
19.86
Refractive Index n
2.15
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TaGaO4 (mp-753378) 0.1724 0.036 3
TaFeO4 (mp-39933) 0.2238 0.036 3
TaFeO4 (mp-769889) 0.2107 0.003 3
ScTaO4 (mp-558781) 0.2550 0.000 3
TaFeO4 (mp-694839) 0.2278 0.036 3
AlV(WO4)2 (mvc-704) 0.2754 0.014 4
YCr(WO4)2 (mvc-807) 0.3158 0.059 4
AlFe(WO4)2 (mvc-836) 0.2920 0.069 4
TaAl(WO4)2 (mvc-640) 0.2855 0.088 4
MnAl(WO4)2 (mvc-648) 0.3099 0.062 4
MnF2 (mp-622966) 0.1848 0.009 2
MgH2 (mp-23711) 0.1400 0.001 2
PbO2 (mp-20633) 0.2237 0.006 2
MnF2 (mp-556585) 0.1683 0.009 2
SnO2 (mp-12978) 0.2132 0.018 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 O
Final Energy/Atom
-9.1798 eV
Corrected Energy
-115.7759 eV
-115.7759 eV = -110.1576 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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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)