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-1.061 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinC2/c [15] |
Hall-C 2yc |
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> | 258.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 258.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 172.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 299.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 258.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 299.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 224.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 255.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 150.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 255.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 229.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 150.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 224.9 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 322.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 224.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 299.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 258.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 201.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 316.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 63.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 201.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 258.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 28.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 201.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 224.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 191.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 316.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 299.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 258.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 316.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 319.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 287.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 75.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 86.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 201.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 86.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 191.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 229.8 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 64.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 172.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 237.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 316.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 127.6 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | 258.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 319.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 258.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 229.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 258.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 258.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 127.6 |
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 |
---|---|---|---|
Ce2C2Cl (mp-1078814) | 0.2139 | 0.000 | 3 |
K2Se2N (mp-1078456) | 0.7073 | 0.902 | 3 |
Sr(ClO)2 (mp-1091380) | 0.6160 | 0.353 | 3 |
LuH2ClO2 (mp-976349) | 0.7208 | 0.000 | 4 |
LuH2ClO2 (mp-1095529) | 0.7471 | 0.001 | 4 |
LaO3 (mp-684706) | 0.6213 | 0.527 | 2 |
Yb2S3 (mp-684680) | 0.6318 | 0.114 | 2 |
BaC2 (mp-10293) | 0.6756 | 0.147 | 2 |
NaN3 (mp-22777) | 0.6209 | 1.213 | 2 |
KO2 (mp-21325) | 0.5041 | 0.051 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La C Cl |
Final Energy/Atom-6.9766 eV |
Corrected Energy-69.7664 eV
-69.7664 eV = -69.7664 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)