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-1.612 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density2.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS8O + HS7N + H8S(NO2)2 + Sm2(SO4)3 + N2 |
Band Gap5.233 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 -1 0> | 237.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 282.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 196.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 252.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 291.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 291.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 315.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 252.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 218.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 169.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 315.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 252.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 188.5 |
BN (mp-984) | <0 0 1> | <0 1 1> | 218.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 315.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 -1> | 212.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 254.0 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 206.5 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 255.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 189.6 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 290.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 327.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 254.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 262.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 262.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 315.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 262.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 315.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 315.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 254.0 |
C (mp-66) | <1 1 1> | <0 1 1> | 291.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 327.7 |
BN (mp-984) | <1 0 0> | <1 -1 -1> | 249.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 315.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 315.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 252.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 315.9 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 327.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 -1> | 212.3 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 327.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 315.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 254.0 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 1> | 290.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 315.9 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 327.7 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 262.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 252.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 327.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 254.0 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 1> | 290.8 |
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 |
---|---|---|---|
PrP2(HO)7 (mp-734771) | 0.4593 | 0.020 | 4 |
GdP2H9O11 (mp-601302) | 0.5141 | 0.042 | 4 |
CeP3H8O7 (mp-505610) | 0.4189 | 0.039 | 4 |
LaP3H8O7 (mp-697701) | 0.4276 | 0.040 | 4 |
LuH6(ClO5)3 (mp-757220) | 0.4355 | 0.000 | 4 |
SmH10S3N3O11 (mp-781997) | 0.2797 | 0.067 | 5 |
ZrH6NOF5 (mp-707811) | 0.5115 | 0.000 | 5 |
UP3H10ClO8 (mp-730972) | 0.5268 | 0.037 | 5 |
CaH12S2(NO5)2 (mp-758221) | 0.5930 | 0.075 | 5 |
KCaP3(HO2)6 (mp-733862) | 0.6126 | 0.044 | 5 |
K2H2C3S2O7F6 (mp-699253) | 0.5596 | 0.230 | 6 |
RbC2S2N(OF)4 (mp-559029) | 0.6876 | 0.252 | 6 |
H18PbC6S4N2O9 (mp-559034) | 0.4827 | 0.247 | 6 |
HoH16C2S2NO12 (mp-555297) | 0.6041 | 0.066 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 H S N O |
Final Energy/Atom-5.9067 eV |
Corrected Energy-313.3607 eV
-313.3607 eV = -295.3341 eV (uncorrected energy) - 18.0266 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)