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-0.391 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density1.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaN3 |
Band Gap4.053 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 100.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 301.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 140.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 249.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 142.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 80.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 201.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 100.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 70.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 60.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 249.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 306.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 229.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 280.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 165.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 117.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 152.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 141.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 140.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 70.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 60.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 247.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 101.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 140.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 161.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 80.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 165.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 117.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 181.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 107.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 181.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 60.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 107.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 117.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 322.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 229.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 342.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 161.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 181.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 229.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 181.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 107.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 80.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 161.0 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 203.7 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 229.2 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 50.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 249.8 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 205.9 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 331.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
59 | 30 | 17 | 0 | 16 | 0 |
30 | 64 | 24 | 0 | 10 | 0 |
17 | 24 | 45 | 0 | 9 | 0 |
0 | 0 | 0 | 13 | 0 | -2 |
16 | 10 | 9 | 0 | 18 | 0 |
0 | 0 | 0 | -2 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27 | -9.1 | -2.1 | 0 | -18.1 | 0 |
-9.1 | 23.2 | -8.4 | 0 | -1 | 0 |
-2.1 | -8.4 | 28.7 | 0 | -7.4 | 0 |
0 | 0 | 0 | 75.6 | 0 | 12.3 |
-18.1 | -1 | -7.4 | 0 | 77.3 | 0 |
0 | 0 | 0 | 12.3 | 0 | 103.8 |
Shear Modulus GV15 GPa |
Bulk Modulus KV35 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR25 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH30 GPa |
Elastic Anisotropy1.07 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnCN2 (mp-12335) | 0.3499 | 0.064 | 3 |
LiHF2 (mp-24199) | 0.3430 | 0.000 | 3 |
FeCN2 (mp-567933) | 0.3295 | 0.208 | 3 |
CoCN2 (mp-567767) | 0.3519 | 0.194 | 3 |
CaCN2 (mp-4124) | 0.3603 | 0.000 | 3 |
NaCNO (mp-546500) | 0.2487 | 0.000 | 4 |
NaAg(CN)2 (mp-568422) | 0.5277 | 0.217 | 4 |
KAg(CN)2 (mp-582994) | 0.6542 | 0.191 | 4 |
KAu(CN)2 (mp-672348) | 0.6867 | 0.117 | 4 |
NaN3 (mp-22003) | 0.2083 | 0.000 | 2 |
NaN3 (mp-1066400) | 0.3008 | 0.002 | 2 |
NaN3 (mp-1064952) | 0.1761 | 0.001 | 2 |
LiN3 (mp-2659) | 0.1250 | 0.000 | 2 |
Sr2LiCBr3N2 (mp-569782) | 0.7072 | 0.000 | 5 |
LiEu2CBr3N2 (mp-568863) | 0.7248 | 0.000 | 5 |
K2NaAg3(CN)6 (mp-6855) | 0.6549 | 0.207 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv N |
Final Energy/Atom-6.6837 eV |
Corrected Energy-26.7348 eV
-26.7348 eV = -26.7348 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)