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-3.994 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density3.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrF2 + MgF2 |
Band Gap6.229 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/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 0> | 306.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 306.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 137.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 245.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 261.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 306.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 306.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 137.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 162.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 137.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 130.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 162.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 137.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 245.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 306.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 122.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 137.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 306.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 245.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 245.1 |
BN (mp-984) | <1 1 1> | <0 1 0> | 245.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 137.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 137.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 306.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 306.4 |
C (mp-66) | <1 0 0> | <0 1 0> | 306.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 162.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 183.9 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 183.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 261.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 130.9 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 137.0 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 130.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 162.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 -1> | 162.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 183.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 -1> | 162.8 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 130.9 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 130.9 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 306.4 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 261.8 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 261.8 |
Si (mp-149) | <1 1 0> | <0 1 0> | 306.4 |
C (mp-48) | <0 0 1> | <0 1 0> | 306.4 |
C (mp-48) | <1 1 1> | <0 1 0> | 306.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 130.9 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 261.8 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 137.0 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 261.8 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 306.4 |
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 |
---|---|---|---|
EuMgF4 (mp-9539) | 0.1662 | 0.059 | 3 |
KScF4 (mp-28778) | 0.6096 | 0.000 | 3 |
ReBiO4 (mp-27360) | 0.5672 | 0.000 | 3 |
PbWO4 (mp-565717) | 0.6059 | 0.035 | 3 |
SrMgF4 (mp-15316) | 0.1394 | 0.057 | 3 |
MgSi(HO2)2 (mp-1078468) | 0.6442 | 0.161 | 4 |
Nb2O5 (mp-556048) | 0.7441 | 0.007 | 2 |
Cs2NaFe(CN)6 (mp-541977) | 0.6904 | 0.087 | 5 |
Rb2LiCo(CN)6 (mp-15182) | 0.6551 | 0.101 | 5 |
Cs2NaMn(CN)6 (mp-20915) | 0.6698 | 0.138 | 5 |
Cs2NaCr(CN)6 (mp-17165) | 0.6898 | 0.121 | 5 |
Rb2LiFe(CN)6 (mp-17241) | 0.6822 | 0.154 | 5 |
AgSbH2C2(NF3)2 (mp-690698) | 0.7106 | 0.160 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Mg_pv F |
Final Energy/Atom-5.4892 eV |
Corrected Energy-417.3963 eV
Uncorrected energy = -395.2203 eV
Composition-based energy adjustment (-0.462 eV/atom x 48.0 atoms) = -22.1760 eV
Corrected energy = -417.3963 eV
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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)