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 / Atom0.002 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density1.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa |
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 MauguinIm3m [229] |
Hall-I 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%)
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] |
---|---|---|---|---|
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.000 | 91.4 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.000 | 88.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.000 | 213.3 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.000 | 121.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.000 | 88.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.000 | 88.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.001 | 158.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.001 | 223.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.001 | 158.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.001 | 228.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.002 | 213.3 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.002 | 263.9 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.002 | 273.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.002 | 149.3 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.002 | 223.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.002 | 316.7 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.003 | 223.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.003 | 316.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.003 | 228.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.003 | 123.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.006 | 35.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.007 | 49.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.008 | 74.6 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.009 | 91.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.010 | 158.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.010 | 199.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.011 | 17.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.011 | 193.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.012 | 223.9 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.012 | 199.1 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.013 | 24.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.014 | 123.2 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.014 | 30.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.014 | 88.0 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.014 | 99.5 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.016 | 213.3 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.016 | 223.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.016 | 316.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.017 | 281.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.017 | 99.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.017 | 52.8 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 1> | 0.019 | 213.3 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.019 | 124.4 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.020 | 223.9 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.021 | 281.5 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.023 | 263.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.023 | 88.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.024 | 17.6 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.024 | 174.2 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.024 | 323.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
9 | 7 | 7 | 0 | 0 | 0 |
7 | 9 | 7 | 0 | 0 | 0 |
7 | 7 | 9 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
344.6 | -150.1 | -150.1 | 0 | 0 | 0 |
-150.1 | 344.6 | -150.1 | 0 | 0 | 0 |
-150.1 | -150.1 | 344.6 | 0 | 0 | 0 |
0 | 0 | 0 | 152.6 | 0 | 0 |
0 | 0 | 0 | 0 | 152.6 | 0 |
0 | 0 | 0 | 0 | 0 | 152.6 |
Shear Modulus GV4 GPa |
Bulk Modulus KV8 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR8 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy5.57 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeMg2Cu (mp-30504) | 0.0000 | 0.275 | 3 |
MgCdAg2 (mp-30727) | 0.0000 | 0.012 | 3 |
NaLi2Sb (mp-5077) | 0.0000 | 0.000 | 3 |
LuInPd2 (mp-12129) | 0.0000 | 0.000 | 3 |
LiAl2Ir (mp-11512) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Li3Tl (mp-7396) | 0.0000 | 0.000 | 2 |
Li3Bi (mp-23222) | 0.0000 | 0.000 | 2 |
BiF3 (mp-23301) | 0.0000 | 0.271 | 2 |
GdMg3 (mp-20534) | 0.0000 | 0.042 | 2 |
DyMg3 (mp-1546) | 0.0000 | 0.000 | 2 |
Sr (mp-95) | 0.0000 | 0.013 | 1 |
Dy (mp-10751) | 0.0000 | 0.147 | 1 |
Ce (mp-10024) | 0.0000 | 0.228 | 1 |
Lu (mp-10190) | 0.0000 | 0.132 | 1 |
La (mp-10023) | 0.0000 | 0.134 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv |
Final Energy/Atom-1.3097 eV |
Corrected Energy-1.3097 eV
Uncorrected energy = -1.3097 eV
Corrected energy = -1.3097 eV
|
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)