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-1.113 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4CN2O + H9C6N11 + ReH4NO4 + ReN + N2 |
Band Gap3.697 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 -1 0> | 218.3 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 226.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 230.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 -1> | 260.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 275.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 230.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 252.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 304.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 263.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 -1 1> | 310.8 |
InAs (mp-20305) | <1 1 1> | <1 1 -1> | 260.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 347.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 230.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 307.3 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 226.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 196.4 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 151.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 304.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 230.5 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 87.0 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 87.0 |
BN (mp-984) | <1 0 0> | <0 1 1> | 197.4 |
BN (mp-984) | <1 0 1> | <0 1 1> | 197.4 |
BN (mp-984) | <1 1 0> | <0 1 0> | 130.4 |
BN (mp-984) | <1 1 1> | <1 1 0> | 167.5 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 260.9 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 252.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 197.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 326.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 326.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 304.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 347.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 304.3 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 151.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 217.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 87.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 153.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 173.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 293.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 261.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 230.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 196.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 65.3 |
Te2W (mp-22693) | <0 0 1> | <1 -1 0> | 291.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 260.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 314.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 314.3 |
Ag (mp-124) | <1 0 0> | <0 1 -1> | 302.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 195.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 314.3 |
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 |
---|---|---|---|
H4N2O3 (mp-24834) | 0.5287 | 0.160 | 3 |
H4N2O3 (mp-23790) | 0.6050 | 0.190 | 3 |
H4N2O3 (mp-707104) | 0.4997 | 0.170 | 3 |
PHN2 (mp-697139) | 0.6405 | 0.000 | 3 |
H4N2O3 (mp-632734) | 0.5336 | 0.166 | 3 |
Be2BHO4 (mp-23883) | 0.5417 | 0.000 | 4 |
H7C(NO)3 (mp-557248) | 0.5954 | 0.396 | 4 |
H9C3N3O2 (mp-556151) | 0.4786 | 0.077 | 4 |
H5C2NO (mp-697242) | 0.5225 | 0.057 | 4 |
H5CNO2 (mp-555229) | 0.5229 | 0.047 | 4 |
C2F (mp-683965) | 0.5811 | 0.243 | 2 |
HC (mp-995197) | 0.5230 | 0.109 | 2 |
C7F3 (mp-645316) | 0.6115 | 0.259 | 2 |
CF2 (mp-559432) | 0.6132 | 0.245 | 2 |
C37F21 (mp-555948) | 0.6165 | 0.233 | 2 |
BH6CN3F4 (mp-862539) | 0.4414 | 0.000 | 5 |
B3H60C16(NO)12 (mp-677715) | 0.6007 | 0.123 | 5 |
H8CS(NO)4 (mp-690771) | 0.4963 | 0.067 | 5 |
HC5N3(OF4)2 (mp-707177) | 0.5822 | 0.049 | 5 |
H6CSBrN3 (mp-703380) | 0.4975 | 0.141 | 5 |
ZnPH7C2N4O5 (mp-699466) | 0.3709 | 0.017 | 6 |
Li2H12C3SN6O7 (mp-722272) | 0.3661 | 0.000 | 6 |
ZnH12C2S2(N3O4)2 (mp-696851) | 0.3754 | 0.018 | 6 |
ZnP2H14C2(NO)6 (mp-757310) | 0.4040 | 0.050 | 6 |
ZnH12C3S4(N3O2)2 (mp-774708) | 0.4573 | 0.043 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.3339 | 0.403 | 7 |
H16AuC6S2N4ClO4 (mp-705526) | 0.5804 | 0.380 | 7 |
PH9C3S2NClO4 (mp-559704) | 0.6568 | 0.339 | 7 |
PH6C2S2N(ClO2)2 (mp-555563) | 0.6437 | 0.343 | 7 |
MnP2H36C12N6(ClO)2 (mp-743961) | 0.6801 | 0.160 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv H C N O |
Final Energy/Atom-6.5766 eV |
Corrected Energy-202.9173 eV
-202.9173 eV = -197.2990 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)