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-0.199 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. |
Density9.52 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 340.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 243.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 137.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 194.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 243.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 340.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 340.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 206.5 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 252.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 275.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 275.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 275.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 168.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 206.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 252.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 275.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 194.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 243.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 194.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 84.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 146.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 206.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 84.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 68.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 275.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 84.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 68.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 292.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 206.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 194.6 |
C (mp-66) | <1 1 0> | <1 1 1> | 252.9 |
C (mp-66) | <1 1 1> | <1 0 0> | 340.6 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 275.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 275.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 68.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 194.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 243.3 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 292.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 243.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 206.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 340.6 |
C (mp-66) | <1 0 0> | <1 1 1> | 252.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 168.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 243.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 243.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 194.6 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 137.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 243.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
131 | 91 | 91 | 0 | 0 | 0 |
91 | 131 | 91 | 0 | 0 | 0 |
91 | 91 | 131 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.4 | -7.1 | -7.1 | 0 | 0 | 0 |
-7.1 | 17.4 | -7.1 | 0 | 0 | 0 |
-7.1 | -7.1 | 17.4 | 0 | 0 | 0 |
0 | 0 | 0 | 40.4 | 0 | 0 |
0 | 0 | 0 | 0 | 40.4 | 0 |
0 | 0 | 0 | 0 | 0 | 40.4 |
Shear Modulus GV23 GPa |
Bulk Modulus KV104 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR104 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH104 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GdCu4Pd (mp-1025013) | 0.0025 | 0.000 | 3 |
HoCu4Ag (mp-1024987) | 0.0023 | 0.000 | 3 |
GdCu4Au (mp-1072041) | 0.0012 | 0.818 | 3 |
TbCdNi4 (mp-1077082) | 0.0000 | 0.000 | 3 |
TbCu4Au (mp-1077752) | 0.0023 | 0.000 | 3 |
Be5Fe (mp-1025010) | 0.0025 | 0.049 | 2 |
LuCu5 (mp-580136) | 0.0025 | 0.000 | 2 |
ErCu5 (mp-30579) | 0.0030 | 0.000 | 2 |
ZrNi5 (mp-2439) | 0.0025 | 0.001 | 2 |
CeIr5 (mp-1077075) | 0.0012 | 0.326 | 2 |
Co (mp-1072089) | 0.0272 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Cu_pv |
Final Energy/Atom-4.3609 eV |
Corrected Energy-26.1657 eV
-26.1657 eV = -26.1657 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)