Final Magnetic Moment0.001 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-0.296 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density6.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToScZn3 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 204.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 285.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 163.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 285.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 173.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 212.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 40.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 57.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 70.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 285.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 40.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 70.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 204.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 282.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 57.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 326.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 163.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 173.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 326.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.6 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 230.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 204.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 81.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 204.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 230.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 204.0 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 288.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 204.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 326.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 40.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 57.7 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 70.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 282.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 282.6 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 282.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 212.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 204.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 70.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 70.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 230.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 285.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 81.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 163.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 173.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 244.7 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 141.3 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 230.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 70.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 163.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 230.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
106 | 77 | 77 | 0 | 0 | 0 |
77 | 106 | 77 | 0 | 0 | 0 |
77 | 77 | 106 | 0 | 0 | 0 |
0 | 0 | 0 | 56 | 0 | 0 |
0 | 0 | 0 | 0 | 56 | 0 |
0 | 0 | 0 | 0 | 0 | 56 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24 | -10.1 | -10.1 | 0 | 0 | 0 |
-10.1 | 24 | -10.1 | 0 | 0 | 0 |
-10.1 | -10.1 | 24 | 0 | 0 | 0 |
0 | 0 | 0 | 17.9 | 0 | 0 |
0 | 0 | 0 | 0 | 17.9 | 0 |
0 | 0 | 0 | 0 | 0 | 17.9 |
Shear Modulus GV39 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR87 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH87 GPa |
Elastic Anisotropy2.48 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tm2TlHg (mp-981381) | 0.0000 | 0.001 | 3 |
LiLu2Ru (mp-977393) | 0.0000 | 0.000 | 3 |
TmBiPd2 (mp-972400) | 0.0000 | 0.076 | 3 |
Gd2IrPd (mp-866029) | 0.0000 | 0.000 | 3 |
Ho2CuRu (mp-867283) | 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 |
K3Hg (mp-983388) | 0.0000 | 0.063 | 2 |
SbPt3 (mp-973353) | 0.0000 | 0.123 | 2 |
Yb3Os (mp-980006) | 0.0000 | 0.238 | 2 |
Rb3Sn (mp-974789) | 0.0000 | 0.152 | 2 |
SmCd3 (mp-867158) | 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: Sc_sv Zn |
Final Energy/Atom-2.8234 eV |
Corrected Energy-11.2937 eV
-11.2937 eV = -11.2937 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)