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-0.056 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.438 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. |
Density2.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPNO |
Band Gap0.006 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 196.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 117.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 214.5 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 173.7 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 211.4 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 196.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 327.5 |
CeO2 (mp-20194) | <1 1 1> | <1 -1 0> | 259.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 298.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 274.7 |
GaAs (mp-2534) | <1 1 1> | <1 -1 1> | 281.9 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 0> | 324.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 112.1 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 196.5 |
GaN (mp-804) | <1 0 0> | <1 -1 -1> | 236.9 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 249.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 274.7 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 147.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 252.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 200.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 140.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 289.6 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 211.4 |
KCl (mp-23193) | <1 0 0> | <1 -1 0> | 324.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 140.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 343.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 298.9 |
ZnSe (mp-1190) | <1 1 1> | <1 -1 1> | 281.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 196.2 |
CdS (mp-672) | <1 1 1> | <1 -1 -1> | 158.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 149.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 157.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 117.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 261.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 336.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 112.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 327.5 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 117.7 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 274.7 |
Ag (mp-124) | <1 0 0> | <1 1 -1> | 294.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 224.2 |
GaSe (mp-1943) | <0 0 1> | <1 -1 -1> | 236.9 |
BN (mp-984) | <1 0 0> | <1 -1 -1> | 79.0 |
BN (mp-984) | <1 1 1> | <0 1 0> | 314.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 -1 0> | 259.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 1 1> | 249.1 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 1> | 251.0 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 202.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 149.5 |
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 |
---|---|---|---|
SbClO (mp-504662) | 0.6614 | 0.000 | 3 |
Sb6O5F8 (mp-753233) | 0.5870 | 0.069 | 3 |
Sn(SO2)2 (mp-31004) | 0.6691 | 0.086 | 3 |
Te2O3F2 (mp-29185) | 0.6280 | 0.000 | 3 |
SbOF (mp-766015) | 0.6767 | 0.022 | 3 |
NiH6(SO6)2 (mp-746820) | 0.7484 | 0.378 | 4 |
Cu4Te5(ClO3)4 (mp-558364) | 0.6490 | 0.015 | 4 |
BaSn2(HO2)2 (mp-696946) | 0.7377 | 0.000 | 4 |
SbTe(SeF3)2 (mp-662919) | 0.6496 | 0.268 | 4 |
Ba2Zn(HO)6 (mp-696066) | 0.7330 | 0.744 | 4 |
BrF3 (mp-23297) | 0.7435 | 0.000 | 2 |
CdHSeNO6 (mp-723054) | 0.6842 | 0.278 | 5 |
K2MgMo2(H2O5)2 (mp-644594) | 0.6633 | 0.191 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P N O |
Final Energy/Atom-5.9261 eV |
Corrected Energy-112.9584 eV
Uncorrected energy = -106.6704 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-0.361 eV/atom x 6.0 atoms) = -2.1660 eV
Corrected energy = -112.9584 eV
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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)