material

HfTiO4

ID:

mp-753197

DOI:

10.17188/1288949


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
Non-magnetic
Formation Energy / Atom
-3.744 eV

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

Energy Above Hull / Atom
0.035 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
6.99 g/cm3

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

Decomposes To
TiO2 + HfO2
Band Gap
2.826 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.008 242.7
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.015 64.3
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.029 57.8
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.042 226.6
C (mp-48) <1 0 1> <0 0 1> 0.049 298.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.049 173.5
Ni (mp-23) <1 1 0> <1 0 0> 0.053 173.5
Al (mp-134) <1 1 0> <1 0 0> 0.061 115.7
NaCl (mp-22862) <1 0 0> <1 0 1> 0.063 64.3
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.075 189.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.075 189.8
C (mp-48) <0 0 1> <0 1 0> 0.075 242.7
AlN (mp-661) <1 1 0> <1 1 0> 0.083 302.2
WS2 (mp-224) <1 0 1> <0 0 1> 0.093 325.4
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.093 115.7
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.097 231.4
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.110 64.3
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.115 242.7
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.121 173.5
BN (mp-984) <1 0 0> <1 0 1> 0.124 192.9
Te2W (mp-22693) <0 0 1> <0 1 0> 0.124 291.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.145 54.2
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.152 173.5
Au (mp-81) <1 0 0> <0 1 1> 0.168 278.3
Mg (mp-153) <1 0 0> <0 0 1> 0.170 217.0
TiO2 (mp-390) <0 0 1> <1 0 1> 0.171 128.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.174 325.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.179 226.6
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.183 257.2
BN (mp-984) <1 0 1> <0 0 1> 0.185 298.3
NaCl (mp-22862) <1 1 0> <0 0 1> 0.185 135.6
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.187 339.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.189 135.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.190 325.4
Al (mp-134) <1 0 0> <1 0 1> 0.192 64.3
Ag (mp-124) <1 0 0> <0 1 1> 0.193 278.3
AlN (mp-661) <1 0 0> <0 1 1> 0.198 278.3
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.198 231.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.204 244.1
SiC (mp-7631) <1 0 0> <0 1 1> 0.207 278.3
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.208 189.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.212 189.8
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.214 257.2
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.222 321.4
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.224 173.5
CdS (mp-672) <0 0 1> <0 0 1> 0.247 244.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.253 54.2
BN (mp-984) <1 1 0> <1 0 0> 0.254 231.4
C (mp-66) <1 1 0> <1 1 1> 0.256 161.3
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.258 278.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
314 96 162 -2 -5 0
96 241 154 -3 -26 3
162 154 301 -3 -7 -2
-2 -3 -3 67 1 -13
-5 -26 -7 1 104 1
0 3 -2 -13 1 61
Compliance Tensor Sij (10-12Pa-1)
4.4 -0.3 -2.2 0 0 -0.1
-0.3 6.4 -3 0.1 1.4 -0.4
-2.2 -3 6.1 0.2 -0.5 0.4
0 0.1 0.2 15.7 -0.1 3.3
0 1.4 -0.5 -0.1 9.9 -0.2
-0.1 -0.4 0.4 3.3 -0.2 17.2
Shear Modulus GV
76 GPa
Bulk Modulus KV
187 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
176 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
181 GPa
Elastic Anisotropy
0.58
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YAg(WO4)2 (mvc-653) 0.2314 0.004 4
YMn(WO4)2 (mvc-703) 0.2343 0.030 4
InAg(WO4)2 (mp-614383) 0.2866 0.018 4
NaIn(WO4)2 (mp-25649) 0.3008 0.000 4
InCu(MoO4)2 (mp-618075) 0.2079 0.038 4
MgH2 (mp-23711) 0.4053 0.001 2
CuF2 (mp-1229) 0.4804 0.000 2
MnF2 (mp-556585) 0.4964 0.004 2
TiO2 (mp-1439) 0.3034 0.031 2
PbO2 (mp-20633) 0.5098 0.008 2
Zr5Ti7O24 (mp-867612) 0.1769 0.040 3
ZrTi2O6 (mp-757504) 0.1558 0.047 3
TaGaO4 (mp-753378) 0.2040 0.032 3
NbInO4 (mp-9595) 0.1843 0.000 3
ScNbO4 (mp-553961) 0.1870 0.000 3
LaTaZnCrO6 (mvc-9887) 0.5402 0.144 5
Li4Cr2TeWO12 (mp-775566) 0.7179 0.080 5
Li4ZrNb(TeO6)2 (mp-756177) 0.6851 0.058 5
Li4VFe(TeO6)2 (mp-761819) 0.6899 0.056 5
Li4NbTe2WO12 (mp-763988) 0.6490 0.073 5
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 Ti_pv O
Final Energy/Atom
-9.5413 eV
Corrected Energy
-240.2267 eV
-240.2267 eV = -228.9900 eV (uncorrected energy) - 11.2366 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)