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-1.284 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density1.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH3ClO + H7ClO3 |
Band Gap5.219 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 224.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 215.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 161.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 242.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 98.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 188.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 224.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 188.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 322.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 106.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 295.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 295.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 246.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 215.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 295.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 242.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 246.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 349.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 103.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 98.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 242.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 134.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 242.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 49.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 242.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 242.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 280.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 280.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 322.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 87.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 349.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 174.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 280.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 103.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 188.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 215.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 188.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 197.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 215.1 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 242.0 |
GaSe (mp-1943) | <1 1 1> | <0 1 0> | 242.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 161.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 134.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 147.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 188.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 49.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 161.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 280.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 242.0 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.45 | 0.00 | 0.02 |
0.00 | 2.40 | 0.00 |
0.02 | 0.00 | 2.36 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.75 | 0.00 | 2.19 |
0.00 | 7.18 | 0.00 |
2.19 | 0.00 | 6.20 |
Polycrystalline dielectric constant
εpoly∞
2.41
|
Polycrystalline dielectric constant
εpoly
7.38
|
Refractive Index n1.55 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H Cl O |
Final Energy/Atom-4.5270 eV |
Corrected Energy-152.8176 eV
Uncorrected energy = -144.8656 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV
Corrected energy = -152.8176 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)