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-0.891 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 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. |
Density2.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHC2N3 + BH6CN3F4 + H3C3N5 + Ag + N2 |
Band Gap3.755 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 310.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 248.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 161.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 250.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 322.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 310.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 269.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 269.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 322.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 269.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 322.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 110.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 133.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 161.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 322.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 110.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 310.3 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 224.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 269.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 322.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 -1> | 265.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 310.3 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 242.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 250.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 322.9 |
BN (mp-984) | <1 0 0> | <0 1 1> | 250.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 -1> | 224.0 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 250.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 166.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 248.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 310.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 248.3 |
Al (mp-134) | <1 1 1> | <1 0 0> | 110.8 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 310.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 322.9 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 -1> | 224.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 250.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 83.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 269.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 322.9 |
C (mp-66) | <1 1 0> | <0 1 1> | 250.1 |
C (mp-66) | <1 1 1> | <0 1 0> | 248.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 133.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 -1> | 161.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 322.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 110.8 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 166.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 269.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 269.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 322.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KB5O8 (mp-648384) | 0.5844 | 0.313 | 3 |
P2H8O9 (mp-27141) | 0.5622 | 0.002 | 3 |
PH3O4 (mp-626450) | 0.5508 | 0.014 | 3 |
PH3O4 (mp-626449) | 0.5415 | 0.011 | 3 |
H5ClO6 (mp-626219) | 0.5657 | 0.031 | 3 |
H12C4N2O9 (mp-720869) | 0.5206 | 0.060 | 4 |
H6C2N4O (mp-758097) | 0.5269 | 0.051 | 4 |
LiB2H3O5 (mp-24560) | 0.4955 | 0.011 | 4 |
H5CNO3 (mp-560121) | 0.5048 | 0.000 | 4 |
B5H12NO12 (mp-703444) | 0.3254 | 0.000 | 4 |
BeF2 (mp-684652) | 0.6548 | 0.223 | 2 |
H7CSN3O4 (mp-735063) | 0.5020 | 0.032 | 5 |
P4H35C4(NO)16 (mp-695113) | 0.5315 | 0.101 | 5 |
PH9C2N4O5 (mp-707958) | 0.4341 | 0.014 | 5 |
PH7CN2O5 (mp-542041) | 0.4101 | 0.023 | 5 |
PH9C(NO)4 (mp-604964) | 0.4271 | 0.069 | 5 |
ZnPH5C2N4O3 (mp-766269) | 0.3438 | 0.090 | 6 |
ZnPH5C2N4O3 (mp-766204) | 0.3820 | 0.084 | 6 |
PH7CN3O3F (mp-555080) | 0.5488 | 0.013 | 6 |
PH10C3N2O4F (mp-558845) | 0.6043 | 0.133 | 6 |
ZnH12C6S2(N5O)2 (mp-734836) | 0.4774 | 0.103 | 6 |
KPH5C2SN3O4 (mp-722316) | 0.6978 | 0.058 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag B H C N F |
Final Energy/Atom-6.3383 eV |
Corrected Energy-329.5917 eV
-329.5917 eV = -329.5917 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)