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-0.463 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. |
Density10.39 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.000 | 76.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.000 | 329.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.001 | 217.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.001 | 307.5 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.001 | 141.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.001 | 141.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.006 | 217.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.007 | 244.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.010 | 115.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.010 | 329.5 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.015 | 298.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.019 | 108.7 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.020 | 244.6 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.020 | 345.9 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.024 | 307.5 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.025 | 141.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.025 | 153.7 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.025 | 188.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.031 | 298.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.037 | 27.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.042 | 217.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.043 | 115.3 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.056 | 47.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.059 | 244.6 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.060 | 345.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.061 | 217.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.066 | 190.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.067 | 141.2 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 0.073 | 329.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.082 | 141.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.089 | 244.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.098 | 217.4 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.104 | 244.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.108 | 190.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.123 | 217.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.143 | 115.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.145 | 153.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.154 | 190.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.157 | 108.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.159 | 345.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.169 | 244.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.170 | 192.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.184 | 38.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.198 | 141.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.199 | 27.2 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.209 | 108.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.217 | 345.9 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.231 | 298.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.237 | 217.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.254 | 345.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
208 | 104 | 104 | 0 | 0 | 0 |
104 | 208 | 104 | 0 | 0 | 0 |
104 | 104 | 208 | 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) |
|||||
---|---|---|---|---|---|
7.2 | -2.4 | -2.4 | 0 | 0 | 0 |
-2.4 | 7.2 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 7.2 | 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 GV54 GPa |
Bulk Modulus KV139 GPa |
Shear Modulus GR54 GPa |
Bulk Modulus KR139 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH139 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HfSn (mp-21328) | 0.0363 | 0.094 | 2 |
ZrSb (mp-569671) | 0.0307 | 0.000 | 2 |
GaPd (mp-1078526) | 0.0529 | 0.000 | 2 |
HfSb (mp-1079914) | 0.0402 | 0.000 | 2 |
CoSi (mp-7577) | 0.0639 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Rh_pv |
Final Energy/Atom-6.1498 eV |
Corrected Energy-49.1987 eV
-49.1987 eV = -49.1987 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)