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-0.203 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.127 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. |
Density2.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2CN2 + KC2N3 + C + Cu |
Band Gap2.618 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 MauguinP21/c [14] |
Hall-P 2ybc |
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) | <1 0 1> | <1 0 0> | 297.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 288.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 230.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 230.5 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 282.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 59.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 172.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 268.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 226.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 268.9 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 150.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 245.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 230.5 |
YVO4 (mp-19133) | <1 0 1> | <1 1 -1> | 282.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 241.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 172.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 297.4 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 288.1 |
BN (mp-984) | <0 0 1> | <1 1 0> | 81.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 57.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 337.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 226.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 301.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 281.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 297.4 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 337.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 268.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 224.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 297.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 168.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 230.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 337.2 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 226.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 297.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 301.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 178.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 288.1 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 282.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 301.5 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 115.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 281.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 163.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 163.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 297.4 |
SiC (mp-7631) | <0 0 1> | <1 1 -1> | 282.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 230.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 268.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 281.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 172.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 230.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VO2F (mp-767806) | 0.7042 | 0.044 | 3 |
IO2F (mp-29946) | 0.7371 | 0.000 | 3 |
H5N2F (mp-27235) | 0.7423 | 0.147 | 3 |
Sn3(HO2)2 (mp-625789) | 0.6494 | 0.072 | 3 |
H2Pb3O4 (mp-28475) | 0.7124 | 0.001 | 3 |
RhC2ClO2 (mp-559788) | 0.7458 | 0.174 | 4 |
PAuClF3 (mp-558523) | 0.6959 | 0.000 | 4 |
AgCSN (mp-562550) | 0.7174 | 0.147 | 4 |
H2O (mp-634812) | 0.7309 | 0.068 | 2 |
KAgC2(SN)2 (mp-680197) | 0.7004 | 0.091 | 5 |
HPbCSNO (mp-643306) | 0.7327 | 0.203 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Cu_pv C N |
Final Energy/Atom-6.7973 eV |
Corrected Energy-163.1356 eV
-163.1356 eV = -163.1356 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)