Final Magnetic Moment0.032 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-0.382 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. |
Density4.85 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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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] |
---|---|---|---|---|
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.001 | 136.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.002 | 175.3 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.006 | 175.3 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.009 | 270.4 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.011 | 127.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.013 | 90.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.014 | 127.5 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.014 | 270.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.015 | 146.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.032 | 101.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.034 | 202.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.036 | 143.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.037 | 56.3 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.038 | 58.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.039 | 127.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.040 | 225.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.041 | 112.7 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.042 | 281.7 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.043 | 58.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.046 | 127.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.051 | 304.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.054 | 281.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.054 | 175.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.057 | 302.7 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 1> | 0.058 | 273.2 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.064 | 101.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.064 | 175.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.066 | 127.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.073 | 326.7 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.078 | 90.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.084 | 95.6 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.085 | 78.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.085 | 326.7 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.090 | 127.5 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.095 | 101.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.096 | 175.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.097 | 47.8 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.099 | 63.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.105 | 236.6 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.106 | 58.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 0.118 | 127.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.119 | 146.5 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.125 | 270.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.128 | 156.1 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.129 | 304.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.132 | 112.7 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.132 | 111.5 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.141 | 281.7 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.142 | 253.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.144 | 247.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
101 | 62 | 62 | 0 | 0 | 0 |
62 | 101 | 62 | 0 | 0 | 0 |
62 | 62 | 101 | 0 | 0 | 0 |
0 | 0 | 0 | 65 | 0 | 0 |
0 | 0 | 0 | 0 | 65 | 0 |
0 | 0 | 0 | 0 | 0 | 65 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.4 | -7 | -7 | 0 | 0 | 0 |
-7 | 18.4 | -7 | 0 | 0 | 0 |
-7 | -7 | 18.4 | 0 | 0 | 0 |
0 | 0 | 0 | 15.4 | 0 | 0 |
0 | 0 | 0 | 0 | 15.4 | 0 |
0 | 0 | 0 | 0 | 0 | 15.4 |
Shear Modulus GV47 GPa |
Bulk Modulus KV75 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR75 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH75 GPa |
Elastic Anisotropy1.94 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.063 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.007 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Zn |
Final Energy/Atom-4.1777 eV |
Corrected Energy-8.3553 eV
-8.3553 eV = -8.3553 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)