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-0.864 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.237 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. |
Density1.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH6C(NO)2 + H5CNO3 + H2O + N2 |
Band Gap4.453 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 214.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 229.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 196.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 359.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 229.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 359.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 130.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 261.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 98.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 359.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 187.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 174.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 261.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 214.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 279.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 211.7 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 211.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 359.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 261.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 282.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 186.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 98.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 211.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 261.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 196.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 294.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 87.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 98.1 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 211.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 98.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 250.1 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 229.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 211.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 187.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 262.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 87.4 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 186.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 261.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 187.6 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 1> | 282.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 130.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 98.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 229.0 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 187.6 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 282.3 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 261.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 229.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 312.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 261.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 327.2 |
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 |
---|---|---|---|
B(HO)3 (mp-759069) | 0.7021 | 0.003 | 3 |
HCN (mp-510458) | 0.6191 | 0.171 | 3 |
H7NO6 (mp-625937) | 0.7106 | 0.027 | 3 |
H7NO6 (mp-625868) | 0.7204 | 0.040 | 3 |
Ag2CO3 (mp-560717) | 0.6956 | 0.027 | 3 |
H5C3N5O (mp-774616) | 0.5012 | 0.061 | 4 |
CuH2(CO2)2 (mp-601287) | 0.6072 | 0.349 | 4 |
H9C2N7O6 (mp-734137) | 0.4330 | 0.262 | 4 |
H6C3N4O3 (mp-721707) | 0.5132 | 0.008 | 4 |
H8C3(NO)3 (mp-542782) | 0.5661 | 0.088 | 4 |
SbH6CN3F4 (mp-722866) | 0.6529 | 0.000 | 5 |
H4CS(NO)3 (mp-721301) | 0.5572 | 0.319 | 5 |
H4CS(NO)2 (mp-706973) | 0.5716 | 0.129 | 5 |
B2H12C3(NO)6 (mp-558377) | 0.5771 | 0.004 | 5 |
AgH3CN3O4 (mp-707364) | 0.6235 | 0.374 | 5 |
CuH4C2S2N2Cl (mp-721604) | 0.7478 | 0.114 | 6 |
H8C2SeS2(N2Cl)2 (mp-707208) | 0.7150 | 0.055 | 6 |
ZnH16C4S4(N5O3)2 (mp-706601) | 0.7382 | 0.461 | 6 |
ZnH8C2I2(N2O)2 (mp-697957) | 0.7283 | 0.064 | 6 |
KPH5C2SN3O4 (mp-722316) | 0.7295 | 0.058 | 7 |
NaPH5C2SN3O4 (mp-696989) | 0.6520 | 0.078 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C N O |
Final Energy/Atom-5.6397 eV |
Corrected Energy-281.8372 eV
Uncorrected energy = -270.7052 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV
Corrected energy = -281.8372 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)