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-0.363 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 |
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.
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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) | <0 0 1> | <1 1 1> | 102.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 296.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 237.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 59.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 83.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 296.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 178.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 251.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 296.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 167.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 296.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 251.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 296.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 251.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 296.6 |
BN (mp-984) | <1 1 0> | <1 1 0> | 167.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 178.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 296.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 251.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 296.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 237.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 118.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 167.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 178.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 237.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 237.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 296.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 296.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 178.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 167.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 83.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 59.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 83.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 296.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 296.6 |
C (mp-48) | <1 0 0> | <1 1 0> | 251.7 |
C (mp-48) | <1 1 0> | <1 1 0> | 167.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 0> | 167.8 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 296.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 83.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 178.0 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 251.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 296.6 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 167.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 59.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 296.6 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 167.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 296.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 251.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 167.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
55 | 35 | 35 | 0 | 0 | 0 |
35 | 55 | 35 | 0 | 0 | 0 |
35 | 35 | 55 | 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) |
|||||
---|---|---|---|---|---|
37.4 | -14.7 | -14.7 | 0 | 0 | 0 |
-14.7 | 37.4 | -14.7 | 0 | 0 | 0 |
-14.7 | -14.7 | 37.4 | 0 | 0 | 0 |
0 | 0 | 0 | 31.4 | 0 | 0 |
0 | 0 | 0 | 0 | 31.4 | 0 |
0 | 0 | 0 | 0 | 0 | 31.4 |
Shear Modulus GV23 GPa |
Bulk Modulus KV42 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR42 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH42 GPa |
Elastic Anisotropy1.94 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Lu2ZnGa (mp-973636) | 0.0000 | 0.012 | 3 |
ZrNbTc2 (mp-977534) | 0.0000 | 0.000 | 3 |
Sc2AlIr (mp-972877) | 0.0000 | 0.032 | 3 |
LiYb2Ir (mp-864759) | 0.0000 | 0.000 | 3 |
Y2AgRu (mp-865561) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.069 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.080 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.067 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
ZnSb3 (mp-971763) | 0.0000 | 0.283 | 2 |
SmRe3 (mp-978554) | 0.0000 | 0.506 | 2 |
Li3Nd (mp-976264) | 0.0000 | 0.196 | 2 |
Li3In (mp-867226) | 0.0000 | 0.000 | 2 |
Rb3Pr (mp-974828) | 0.0000 | 0.626 | 2 |
Br (mp-673171) | 0.0000 | 0.616 | 1 |
Ti (mp-73) | 0.0000 | 0.114 | 1 |
I (mp-684663) | 0.0000 | 0.455 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.153 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Nd_3 Cd |
Final Energy/Atom-2.5170 eV |
Corrected Energy-10.0680 eV
-10.0680 eV = -10.0680 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)