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-0.278 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.531 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. |
Density3.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgCN2 |
Band Gap3.846 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 100.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 138.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 302.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 240.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 171.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 161.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 55.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 201.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 100.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 157.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 55.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 40.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 332.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 262.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 322.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 262.2 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 39.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 55.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 201.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 161.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 249.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.7 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 220.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 220.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 102.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 249.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 205.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 39.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 194.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 262.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 342.9 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 308.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 141.2 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 176.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 205.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 80.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 302.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 302.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 308.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 117.7 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 264.7 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 205.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 111.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 274.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 194.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 194.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 100.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 235.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 196.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 181.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
580 | 114 | 166 | 0 | 0 | 0 |
114 | 580 | 166 | 0 | 0 | 0 |
166 | 166 | 273 | 0 | 0 | 0 |
0 | 0 | 0 | 192 | 0 | 0 |
0 | 0 | 0 | 0 | 192 | 0 |
0 | 0 | 0 | 0 | 0 | 82 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.1 | -0.1 | -1.2 | 0 | 0 | 0 |
-0.1 | 2.1 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 5.2 | 0 | 0 | 0 |
0 | 0 | 0 | 5.2 | 0 | 0 |
0 | 0 | 0 | 0 | 5.2 | 0 |
0 | 0 | 0 | 0 | 0 | 12.1 |
Shear Modulus GV159 GPa |
Bulk Modulus KV259 GPa |
Shear Modulus GR130 GPa |
Bulk Modulus KR233 GPa |
Shear Modulus GVRH144 GPa |
Bulk Modulus KVRH246 GPa |
Elastic Anisotropy1.21 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaGeN2 (mp-7801) | 0.3112 | 0.000 | 3 |
KCoO2 (mp-18895) | 0.3745 | 0.083 | 3 |
LiBO2 (mp-14232) | 0.3923 | 0.008 | 3 |
KCoO2 (mp-640069) | 0.3161 | 0.083 | 3 |
NaPN2 (mp-10572) | 0.3114 | 0.000 | 3 |
ZnSi(AgO2)2 (mp-9359) | 0.6305 | 0.037 | 4 |
Na2MgSiO4 (mp-6406) | 0.6964 | 0.000 | 4 |
Li2BeSiO4 (mp-554159) | 0.7000 | 0.006 | 4 |
ZnAg2GeO4 (mp-15144) | 0.6671 | 0.017 | 4 |
Li2PNO2 (mp-1020019) | 0.7164 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv C N |
Final Energy/Atom-6.9612 eV |
Corrected Energy-55.6896 eV
-55.6896 eV = -55.6896 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)