Final Magnetic Moment1.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom1.082 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.343 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. |
Density1.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaN3 + Na |
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 |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 127.1 |
C (mp-48) | <1 0 1> | <1 1 0> | 251.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 279.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 359.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 127.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 107.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 228.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 279.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 107.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 127.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 107.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 71.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 143.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 143.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 107.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 44.0 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 127.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 330.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 251.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 177.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 254.1 |
BN (mp-984) | <1 1 0> | <1 1 0> | 323.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 76.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 203.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 127.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 107.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 127.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 287.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 228.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 127.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 308.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 1> | 220.1 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 251.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 177.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 228.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 203.3 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 254.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 203.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 127.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 228.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 203.3 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 107.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 176.0 |
PbS (mp-21276) | <1 0 0> | <1 1 1> | 220.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 107.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 323.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 127.1 |
C (mp-48) | <1 0 0> | <1 0 0> | 279.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 176.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
76 | -5 | -5 | 0 | 0 | 0 |
-5 | 76 | -5 | 0 | 0 | 0 |
-5 | -5 | 76 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.3 | 0.9 | 0.9 | 0 | 0 | 0 |
0.9 | 13.3 | 0.9 | 0 | 0 | 0 |
0.9 | 0.9 | 13.3 | 0 | 0 | 0 |
0 | 0 | 0 | 99.4 | 0 | 0 |
0 | 0 | 0 | 0 | 99.4 | 0 |
0 | 0 | 0 | 0 | 0 | 99.4 |
Shear Modulus GV22 GPa |
Bulk Modulus KV22 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR22 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH22 GPa |
Elastic Anisotropy2.72 |
Poisson's Ratio0.17 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
TiH (mp-1060435) | 0.0000 | 0.044 | 2 |
USe (mp-911057) | 0.0000 | 0.146 | 2 |
TcC (mp-1009876) | 0.0000 | 0.650 | 2 |
TcC (mp-1009837) | 0.0000 | 0.650 | 2 |
MgCd (mp-1039157) | 0.0000 | 0.249 | 2 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Na (mp-1093989) | 0.0000 | 1.074 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv N |
Final Energy/Atom-3.5501 eV |
Corrected Energy-7.1002 eV
-7.1002 eV = -7.1002 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)