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-3.679 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.303 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
sign indicates spin ↑ ↓
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 112.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 278.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 199.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 263.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 175.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 351.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 278.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 358.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 278.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 318.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 177.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 296.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 281.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 296.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 159.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 337.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 159.2 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 112.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 278.6 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 281.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 219.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 168.8 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 285.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 219.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 43.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 307.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 278.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 199.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 119.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 351.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 278.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 177.7 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 118.5 |
BN (mp-984) | <1 0 0> | <1 1 1> | 285.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 238.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 159.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 318.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 351.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 199.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 358.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 177.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 278.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 131.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 199.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 307.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 358.2 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 278.6 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 281.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 43.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LuAsO4 (mp-7644) | 0.0837 | 0.000 | 3 |
TmAsO4 (mp-771977) | 0.1163 | 0.000 | 3 |
ScAsO4 (mp-546125) | 0.1032 | 0.000 | 3 |
ThGeO4 (mp-4790) | 0.0908 | 0.000 | 3 |
ZrSiO4 (mp-4820) | 0.0674 | 0.000 | 3 |
Ho2SiSO4 (mp-17366) | 0.6382 | 0.019 | 4 |
Er2SiSO4 (mp-555990) | 0.6309 | 0.020 | 4 |
Ca2VClO4 (mp-566768) | 0.6444 | 0.000 | 4 |
Ca2AsClO4 (mp-560595) | 0.6279 | 0.000 | 4 |
Li2CaHfF8 (mp-16577) | 0.6295 | 0.000 | 4 |
TlCl2 (mp-27205) | 0.7120 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.5865 | 0.000 | 2 |
InI2 (mp-29312) | 0.5898 | 0.000 | 2 |
InBr2 (mp-568108) | 0.6288 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.6717 | 0.000 | 2 |
DyZr9Si9PO40 (mp-686636) | 0.4491 | 0.011 | 5 |
YZr5Si5PO24 (mp-532768) | 0.4894 | 0.016 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.6378 | 0.000 | 5 |
YbZr7Si7PO32 (mp-690946) | 0.4936 | 0.018 | 5 |
ErZr11Si11PO48 (mp-690951) | 0.4189 | 0.009 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Si O |
Final Energy/Atom-9.0595 eV |
Corrected Energy-114.3322 eV
-114.3322 eV = -108.7139 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)