Final Magnetic Moment0.414 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.527 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. |
Density8.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSm5Sn3 + Sm14Ag51 + SmAg |
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) | <1 0 1> | <1 1 1> | 296.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 171.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 242.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 161.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 242.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 242.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 285.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 242.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 57.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 80.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 285.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 161.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 161.5 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 296.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 171.3 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 296.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 285.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 296.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 171.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 285.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 228.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 285.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 285.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 342.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 285.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 197.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 228.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 242.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 57.1 |
BN (mp-984) | <1 1 0> | <1 0 0> | 228.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 285.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 296.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 98.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 161.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 171.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 171.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 242.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 285.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 242.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 228.5 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 296.8 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 98.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 228.5 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 228.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 285.6 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 296.8 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 285.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 285.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 342.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
75 | 51 | 51 | 0 | 0 | 0 |
51 | 75 | 51 | 0 | 0 | 0 |
51 | 51 | 75 | 0 | 0 | 0 |
0 | 0 | 0 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
29.4 | -11.9 | -11.9 | 0 | 0 | 0 |
-11.9 | 29.4 | -11.9 | 0 | 0 | 0 |
-11.9 | -11.9 | 29.4 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Shear Modulus GV24 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy1.25 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YHoCd2 (mp-979429) | 0.0000 | 0.006 | 3 |
Pr2AgRu (mp-861481) | 0.0000 | 0.033 | 3 |
Mn2CrCo (mp-864955) | 0.0000 | 0.000 | 3 |
LiNd2Ga (mp-865578) | 0.0000 | 0.004 | 3 |
YbPrZn2 (mp-865997) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Yb3Os (mp-980006) | 0.0000 | 0.236 | 2 |
Rb3Sn (mp-974789) | 0.0000 | 0.152 | 2 |
SmAg3 (mp-862736) | 0.0000 | 0.034 | 2 |
SmCd3 (mp-867158) | 0.0000 | 0.000 | 2 |
Rb3Ho (mp-974962) | 0.0000 | 0.641 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Ag Sn_d |
Final Energy/Atom-4.5965 eV |
Corrected Energy-18.3860 eV
-18.3860 eV = -18.3860 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)