Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.789 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 eVThe 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. |
Density7.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrHfO3 |
Band Gap3.791 eVIn 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. |
Hermann MauguinP4mm [99] |
HallP 4 2 |
Point Group4mm |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 0.001 | 218.4 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.001 | 154.2 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 0.004 | 218.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.004 | 137.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.009 | 154.2 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.015 | 208.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.018 | 218.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.018 | 208.1 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.022 | 154.2 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.023 | 154.2 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.029 | 218.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.029 | 154.2 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 0.031 | 218.4 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.037 | 218.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.038 | 85.7 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.039 | 72.8 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.039 | 222.8 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.043 | 89.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.052 | 137.1 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.055 | 154.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.056 | 89.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.059 | 274.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.060 | 29.7 |
ZnTe (mp-2176) | <1 1 0> | <1 0 1> | 0.066 | 218.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.066 | 72.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.068 | 154.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.068 | 89.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.069 | 24.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.071 | 154.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.071 | 118.9 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.073 | 208.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 0.082 | 218.4 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.086 | 169.8 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.087 | 308.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 0.090 | 291.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.094 | 17.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 0.095 | 266.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.095 | 85.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 0.103 | 218.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.121 | 291.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.125 | 218.4 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.137 | 208.1 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.153 | 29.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.153 | 171.8 |
GaTe (mp-542812) | <1 0 1> | <1 0 1> | 0.154 | 97.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.156 | 274.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.159 | 208.1 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.163 | 154.2 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.168 | 24.3 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.169 | 267.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
350 | 93 | 74 | 0 | 0 | 0 |
93 | 350 | 74 | 0 | 0 | 0 |
74 | 74 | 306 | 0 | 0 | 0 |
0 | 0 | 0 | 93 | 0 | 0 |
0 | 0 | 0 | 0 | 93 | 0 |
0 | 0 | 0 | 0 | 0 | 86 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.2 | -0.7 | -0.6 | 0 | 0 | 0 |
-0.7 | 3.2 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 3.6 | 0 | 0 | 0 |
0 | 0 | 0 | 10.7 | 0 | 0 |
0 | 0 | 0 | 0 | 10.7 | 0 |
0 | 0 | 0 | 0 | 0 | 11.7 |
Shear Modulus GV105 GPa |
Bulk Modulus KV165 GPa |
Shear Modulus GR102 GPa |
Bulk Modulus KR164 GPa |
Shear Modulus GVRH104 GPa |
Bulk Modulus KVRH165 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.24 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 8.12075 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 8.12076 | 0.00000 | 0.00000 |
-0.23667 | -0.23667 | 8.72945 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max8.73586 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.35 | 0.00 | 0.00 |
0.00 | 4.35 | 0.00 |
0.00 | 0.00 | 4.34 |
Dielectric Tensor εij (total) |
||
---|---|---|
310.27 | 0.00 | 0.00 |
0.00 | 310.27 | 0.00 |
0.00 | 0.00 | 118.53 |
Polycrystalline dielectric constant
εpoly∞
4.35
|
Polycrystalline dielectric constant
εpoly
246.36
|
Refractive Index n2.09 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlInCl3 (mp-998732) | 0.2335 | 0.065 | 3 |
SrTiO3 (mp-4651) | 0.2152 | 0.000 | 3 |
CaTlCl3 (mp-998151) | 0.2613 | 0.039 | 3 |
KMnF3 (mp-644332) | 0.2574 | 0.002 | 3 |
CaSiO3 (mp-3382) | 0.1526 | 0.244 | 3 |
Sr9LaTi10O30 (mp-695042) | 0.1794 | 0.000 | 4 |
BaLaMn2O6 (mp-19245) | 0.2531 | 0.113 | 4 |
BaPrMn2O6 (mp-19274) | 0.2685 | 0.031 | 4 |
BaLa(CoO3)2 (mp-24855) | 0.2679 | 0.109 | 4 |
Sr2MgOsO6 (mp-1078180) | 0.2354 | 0.000 | 4 |
Fe2O3 (mp-1068212) | 0.4696 | 0.860 | 2 |
Nd2O3 (mp-33029) | 0.4837 | 0.929 | 2 |
Fe4P (mp-20885) | 0.4830 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.4837 | 1.732 | 2 |
Ni4N (mp-1094090) | 0.4837 | 0.067 | 2 |
NaSr8NdTi10O30 (mp-695470) | 0.2892 | 0.011 | 5 |
K4Na4Mo3W5O24 (mp-1099601) | 0.3010 | 0.011 | 5 |
Ba6Sr2CoCu7O24 (mp-1076247) | 0.2968 | 0.092 | 5 |
Ba3SrCo(CuO4)3 (mp-1099886) | 0.3267 | 0.126 | 5 |
Ba3Sr5Co2(CuO4)6 (mp-1076137) | 0.3315 | 0.097 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.4640 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Hf_pv O |
Final Energy/Atom-8.6660 eV |
Corrected Energy-45.3908 eV
Uncorrected energy = -43.3298 eV
Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV
Corrected energy = -45.3908 eV
|
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)