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-3.235 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density6.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSm2SiTeO4 |
Band Gap1.785 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 |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 63.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 171.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 316.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 160.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 264.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 189.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 189.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 126.5 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 176.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 160.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 80.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 55.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 167.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 171.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 222.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 189.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 334.0 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 80.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 176.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 253.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 88.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 264.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 189.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 63.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 171.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 189.8 |
BN (mp-984) | <0 0 1> | <1 1 0> | 213.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 316.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 278.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 278.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 222.6 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 160.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 -1> | 234.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 334.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 253.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 278.3 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 278.3 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 278.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 222.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 171.4 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 316.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 334.0 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 316.3 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 334.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 316.3 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 55.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 253.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 222.6 |
C (mp-66) | <1 1 0> | <0 1 0> | 257.2 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 316.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu2SiO4 (mp-554546) | 0.4352 | 0.000 | 3 |
GdAsO4 (mp-754079) | 0.4423 | 0.046 | 3 |
Ba2CoO4 (mp-19625) | 0.3995 | 0.000 | 3 |
Ba2VO4 (mp-19096) | 0.4338 | 0.000 | 3 |
Sr2SiO4 (mp-18510) | 0.4304 | 0.000 | 3 |
Nd2SiTeO4 (mp-17959) | 0.1149 | 0.007 | 4 |
NaSm(PS3)2 (mp-561232) | 0.3781 | 0.000 | 4 |
NaCe(PSe3)2 (mp-569618) | 0.4177 | 0.000 | 4 |
Pr2SiTeO4 (mp-541996) | 0.1426 | 0.006 | 4 |
NaLaSiO4 (mp-1020648) | 0.4371 | 0.000 | 4 |
Ga2I3 (mp-636675) | 0.6101 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.7462 | 0.000 | 2 |
InI2 (mp-29312) | 0.6895 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.5466 | 0.010 | 2 |
GaCl2 (mp-568848) | 0.7409 | 0.000 | 2 |
SrLaTl(AsO4)2 (mp-685195) | 0.6645 | 0.000 | 5 |
KBiS(ClO2)2 (mp-23645) | 0.4767 | 0.000 | 5 |
KSnSO4F (mp-557399) | 0.5702 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.6589 | 0.000 | 5 |
CaGdTh(PO4)3 (mp-695308) | 0.5841 | 0.016 | 5 |
Na2LiCaVP2O9 (mp-763838) | 0.7314 | 0.090 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Si Te O |
Final Energy/Atom-7.5982 eV |
Corrected Energy-254.3775 eV
-254.3775 eV = -243.1408 eV (uncorrected energy) - 11.2366 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)