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-0.894 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa3N2 |
Band Gap1.581 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 248.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 248.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 248.4 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 307.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 141.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 342.7 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 245.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 145.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 123.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 319.3 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 307.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 212.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 245.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 248.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 184.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 354.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 319.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 184.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 319.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 184.4 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 151.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 354.8 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 184.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 248.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 283.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 177.4 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 307.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 307.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 283.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 114.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 319.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 319.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 319.3 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 184.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 245.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 285.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 307.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 248.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 319.3 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 217.6 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 141.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 285.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 285.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 283.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 177.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 248.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 106.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 283.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 248.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 354.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
87 | 57 | 50 | 0 | 3 | 0 |
57 | 126 | 29 | 0 | 1 | 0 |
50 | 29 | 128 | 0 | 2 | 0 |
0 | 0 | 0 | 17 | 0 | -6 |
3 | 1 | 2 | 0 | 26 | 0 |
0 | 0 | 0 | -6 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.3 | -7.8 | -6.1 | 0 | -1.7 | 0 |
-7.8 | 11.4 | 0.5 | 0 | 0.5 | 0 |
-6.1 | 0.5 | 10.0 | 0 | -0.1 | 0 |
0 | 0 | 0 | 60.4 | 0 | 5.9 |
-1.7 | 0.5 | -0.1 | 0 | 38.1 | 0 |
0 | 0 | 0 | 5.9 | 0 | 18.1 |
Shear Modulus GV34 GPa |
Bulk Modulus KV68 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR67 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH68 GPa |
Elastic Anisotropy1.43 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zr2N2O (mp-775863) | 0.4277 | 0.071 | 3 |
Zr2N2O (mp-755368) | 0.4374 | 0.059 | 3 |
Hf2N2O (mp-755314) | 0.4377 | 0.073 | 3 |
Hf2N2O (mp-760052) | 0.3756 | 0.100 | 3 |
Zr2N2O (mp-776273) | 0.4167 | 0.066 | 3 |
Li7VO5F (mp-764407) | 0.5860 | 0.067 | 4 |
Li8Ni(O2F)2 (mp-861293) | 0.5722 | 0.112 | 4 |
Li7VO5F (mp-764775) | 0.5417 | 0.067 | 4 |
Li7Mn(OF)3 (mp-764343) | 0.5986 | 0.085 | 4 |
Li8Co(O2F)2 (mp-764104) | 0.5987 | 0.123 | 4 |
Eu2O3 (mp-647924) | 0.2502 | 0.040 | 2 |
Ho2O3 (mp-558336) | 0.3190 | 0.046 | 2 |
Y2O3 (mp-558573) | 0.3103 | 0.048 | 2 |
Tb2O3 (mp-2457) | 0.3177 | 0.040 | 2 |
Er2O3 (mp-2460) | 0.3137 | 0.048 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv N |
Final Energy/Atom-5.2785 eV |
Corrected Energy-79.1777 eV
-79.1777 eV = -79.1777 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)