Final Magnetic Moment0.142 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 / Atom0.039 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density6.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSmMg + Sm |
Band Gap0.000 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 MauguinAmm2 [38] |
HallA 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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) | <1 0 1> | <0 0 1> | 314.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 230.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 104.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 272.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 188.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 272.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 200.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 188.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 209.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 356.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 314.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 335.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 188.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 188.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 266.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 335.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 188.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 314.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 209.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 63.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 188.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 230.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 188.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 230.9 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 139.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 266.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 230.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 188.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 230.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 146.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 146.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 167.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 230.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 139.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 251.9 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 266.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 209.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 66.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 167.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 146.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 230.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 230.9 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 209.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 209.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 230.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 251.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
73 | 17 | 22 | 0 | 0 | 0 |
17 | 64 | 27 | 0 | 0 | 0 |
22 | 27 | 56 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.9 | -2 | -5.3 | 0 | 0 | 0 |
-2 | 19.9 | -8.9 | 0 | 0 | 0 |
-5.3 | -8.9 | 24.2 | 0 | 0 | 0 |
0 | 0 | 0 | 40.5 | 0 | 0 |
0 | 0 | 0 | 0 | 46.9 | 0 |
0 | 0 | 0 | 0 | 0 | 148.7 |
Shear Modulus GV19 GPa |
Bulk Modulus KV36 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy1.40 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3375 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1747 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3481 | 0.193 | 4 |
MgZn (mp-1094474) | 0.0715 | 0.093 | 2 |
YMg3 (mp-971794) | 0.0875 | 0.008 | 2 |
MgSn2 (mp-1094234) | 0.0872 | 0.096 | 2 |
LiMg (mp-1094575) | 0.0708 | 0.024 | 2 |
K (mp-972981) | 0.2128 | 0.008 | 1 |
Y (mp-1059189) | 0.1958 | 0.003 | 1 |
Er (mp-99) | 0.2135 | 0.010 | 1 |
Ho (mp-144) | 0.2135 | 0.014 | 1 |
Tm (mp-143) | 0.2152 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Mg_pv |
Final Energy/Atom-4.1587 eV |
Corrected Energy-24.9521 eV
-24.9521 eV = -24.9521 eV (uncorrected energy)
|
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)