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-2.336 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. |
Density3.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.411 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 276.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 268.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 276.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 331.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 268.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 276.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 67.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 276.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 165.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 55.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 67.1 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 235.7 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 235.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 173.9 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 235.7 |
GaSe (mp-1943) | <1 1 0> | <0 1 1> | 235.7 |
GaSe (mp-1943) | <1 1 1> | <0 1 1> | 235.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 279.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 268.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 279.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 87.0 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 314.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 314.3 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 223.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 78.6 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 235.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 221.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 268.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 67.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 165.8 |
C (mp-66) | <1 1 0> | <0 1 0> | 335.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 87.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 260.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 134.3 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 276.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 67.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 165.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 268.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 235.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 262.0 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 260.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 268.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 331.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 276.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 235.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 279.3 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 206.7 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 268.5 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 279.3 |
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 |
---|---|---|---|
PbSeO3 (mp-630329) | 0.7020 | 0.003 | 3 |
PHF2 (mp-24064) | 0.6879 | 0.116 | 3 |
Pb(BrO3)2 (mp-769016) | 0.6880 | 0.024 | 3 |
SOF2 (mp-28257) | 0.6652 | 0.000 | 3 |
RbSeO3 (mp-1078830) | 0.7141 | 0.175 | 3 |
PH2NF2 (mp-752833) | 0.7356 | 0.092 | 4 |
AsCl3 (mp-23280) | 0.6604 | 0.000 | 2 |
AsBr3 (mp-23317) | 0.6763 | 0.000 | 2 |
PBr3 (mp-27257) | 0.6810 | 0.000 | 2 |
H3N (mp-643432) | 0.6407 | 0.014 | 2 |
SbBr3 (mp-570005) | 0.6584 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv S O F |
Final Energy/Atom-5.1830 eV |
Corrected Energy-111.9326 eV
-111.9326 eV = -103.6604 eV (uncorrected energy) - 8.2722 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)