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-2.102 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSmPO4 + PH3O4 + H2O |
Band Gap5.060 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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <0 1 0> | 319.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 319.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 234.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 156.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 138.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 312.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 234.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 234.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 312.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 312.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 176.2 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 234.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 312.2 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 138.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 239.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 234.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 223.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 312.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 156.1 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 234.2 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 157.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 239.3 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 319.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 78.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 176.2 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 138.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 312.2 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 319.1 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 319.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 156.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 156.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 138.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 234.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 156.1 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 239.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 312.2 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 312.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 234.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 156.1 |
Au (mp-81) | <1 0 0> | <1 0 -1> | 138.5 |
Au (mp-81) | <1 1 0> | <0 1 0> | 319.1 |
Au (mp-81) | <1 1 1> | <0 0 1> | 234.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 312.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 -1> | 138.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 312.2 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 312.2 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 319.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 156.1 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 239.3 |
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 |
---|---|---|---|
Ca(H8O5)2 (mp-626562) | 0.7069 | 0.048 | 3 |
Dy2H16S3O20 (mp-850292) | 0.4117 | 0.023 | 4 |
GdP2H9O11 (mp-601302) | 0.3558 | 0.042 | 4 |
Tb2H16S3O20 (mp-542222) | 0.4642 | 0.010 | 4 |
CaPH5O6 (mp-24389) | 0.4278 | 0.016 | 4 |
Nd2H16S3O20 (mp-24445) | 0.4799 | 0.002 | 4 |
SmH8S3N3O10 (mp-782002) | 0.5436 | 0.065 | 5 |
ZrH6NOF5 (mp-707811) | 0.5045 | 0.000 | 5 |
Zr4H22N4O3F20 (mp-707889) | 0.5477 | 0.251 | 5 |
CaH12S2(NO5)2 (mp-758221) | 0.5919 | 0.075 | 5 |
LiMn2P4H11O18 (mp-780890) | 0.5107 | 0.043 | 5 |
H18PbC6S4N2O9 (mp-559034) | 0.6297 | 0.247 | 6 |
Zr2H16SN3(O2F3)3 (mp-696994) | 0.6767 | 0.002 | 6 |
HoH16C2S2NO12 (mp-555297) | 0.6388 | 0.066 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 P H O |
Final Energy/Atom-6.0765 eV |
Corrected Energy-589.9396 eV
-589.9396 eV = -559.0389 eV (uncorrected energy) - 30.9008 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)