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-0.628 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density6.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSmH3 |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 198.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 141.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 120.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 85.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 170.2 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 196.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 80.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 280.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 28.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 40.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 49.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 255.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 368.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 160.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 196.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 344.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 198.6 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 344.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 85.1 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 245.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 120.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 321.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 49.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 368.8 |
BN (mp-984) | <1 1 0> | <1 1 1> | 98.3 |
BN (mp-984) | <1 1 1> | <1 1 0> | 200.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 147.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 344.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 321.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 160.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 141.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 227.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 312.1 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 245.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 120.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 344.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 120.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 85.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 160.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 255.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 160.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 196.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 141.9 |
Al (mp-134) | <1 1 1> | <1 1 1> | 196.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 255.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 80.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 368.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 170.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 85.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 240.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
49 | 103 | 103 | 0 | 0 | 0 |
103 | 49 | 103 | 0 | 0 | 0 |
103 | 103 | 49 | 0 | 0 | 0 |
0 | 0 | 0 | 70 | 0 | 0 |
0 | 0 | 0 | 0 | 70 | 0 |
0 | 0 | 0 | 0 | 0 | 70 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-11.1 | 7.5 | 7.5 | 0 | 0 | 0 |
7.5 | -11.1 | 7.5 | 0 | 0 | 0 |
7.5 | 7.5 | -11.1 | 0 | 0 | 0 |
0 | 0 | 0 | 14.3 | 0 | 0 |
0 | 0 | 0 | 0 | 14.3 | 0 |
0 | 0 | 0 | 0 | 0 | 14.3 |
Shear Modulus GV31 GPa |
Bulk Modulus KV85 GPa |
Shear Modulus GR-159 GPa |
Bulk Modulus KR85 GPa |
Shear Modulus GVRH-64 GPa |
Bulk Modulus KVRH85 GPa |
Elastic Anisotropy-5.98 |
Poisson's Ratio1.00 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlFeRh2 (mp-861953) | 0.0000 | 0.000 | 3 |
Ta2NbIr (mp-864640) | 0.0000 | 0.000 | 3 |
LuSnRh2 (mp-865378) | 0.0000 | 0.000 | 3 |
VZnRu2 (mp-865486) | 0.0000 | 0.000 | 3 |
DyMgAu2 (mp-867762) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
LiYb3 (mp-980190) | 0.0000 | 0.093 | 2 |
TmO3 (mp-979074) | 0.0000 | 0.559 | 2 |
SnBi3 (mp-978882) | 0.0000 | 0.100 | 2 |
SnAs3 (mp-978881) | 0.0000 | 0.426 | 2 |
V3Ru (mp-865382) | 0.0000 | 0.000 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.469 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.136 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 H |
Final Energy/Atom-4.2376 eV |
Corrected Energy-17.4874 eV
Uncorrected energy = -16.9504 eV
Composition-based energy adjustment (-0.179 eV/atom x 3.0 atoms) = -0.5370 eV
Corrected energy = -17.4874 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)