Final Magnetic Moment0.001 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-1.764 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density3.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + SrBr2 |
Band Gap4.180 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*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 202.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 121.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 202.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 283.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 108.4 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 322.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 258.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 162.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 201.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 150.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 201.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 252.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 324.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 243.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 162.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 251.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 283.9 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 258.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.2 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 201.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 243.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 252.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 251.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 121.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 202.8 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 252.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 301.6 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 258.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 243.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 322.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 193.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 121.7 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 322.9 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 119.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 202.8 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 201.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 121.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 251.3 |
BN (mp-984) | <1 1 0> | <0 1 0> | 100.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 202.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 324.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 243.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 193.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 121.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 283.9 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 129.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 283.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 202.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 251.3 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 283.9 |
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 |
---|---|---|---|
KPO3 (mp-675976) | 0.6524 | 1.511 | 3 |
RbH2N (mp-697144) | 0.6278 | 0.000 | 3 |
H4N2O3 (mp-625994) | 0.6842 | 0.643 | 3 |
Ir(NCl)4 (mp-1079049) | 0.6685 | 1.173 | 3 |
LiH2N (mp-1087524) | 0.6863 | 0.096 | 3 |
BaH4(ClO)2 (mp-690703) | 0.5736 | 0.023 | 4 |
BaH2Cl2O (mp-642661) | 0.4143 | 0.030 | 4 |
SrH2I2O (mp-703295) | 0.3709 | 0.000 | 4 |
RbLi(H2N)2 (mp-510073) | 0.5662 | 0.000 | 4 |
KH2I3O (mp-696649) | 0.5148 | 0.005 | 4 |
Rb2Se5 (mp-620372) | 0.6563 | 0.000 | 2 |
Cs2Se5 (mp-541055) | 0.6610 | 0.000 | 2 |
SCl2 (mp-28128) | 0.6644 | 0.053 | 2 |
Rb2S5 (mp-16911) | 0.6048 | 0.000 | 2 |
K2S5 (mp-17146) | 0.6301 | 0.000 | 2 |
NaH4CNO2 (mp-632685) | 0.7324 | 0.203 | 5 |
NaH4CNO2 (mp-706281) | 0.7188 | 0.160 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv H Br O |
Final Energy/Atom-4.3791 eV |
Corrected Energy-107.9083 eV
-107.9083 eV = -105.0992 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
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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)