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-0.391 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.292 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. |
Density1.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH5NO + H4C + C |
Band Gap2.641 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
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%)
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> | <0 0 1> | 203.6 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 186.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 222.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 62.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 311.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 311.1 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 248.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 325.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 203.6 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 62.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 244.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 310.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 310.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 311.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 285.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 311.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 81.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 235.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 62.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 188.2 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 311.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 186.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 141.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 81.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 282.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 203.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 62.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 203.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 47.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 233.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 310.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 162.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 222.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 186.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 248.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 233.7 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 263.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 148.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 162.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 141.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 74.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 311.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 244.4 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 222.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 162.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 186.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 285.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 248.9 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 282.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 186.3 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H4C2O (mp-995219) | 0.4874 | 0.188 | 3 |
Cr2O5F2 (mp-763884) | 0.5490 | 0.109 | 3 |
H4C2O (mp-995220) | 0.5389 | 0.239 | 3 |
H8C3O2 (mp-555128) | 0.3701 | 0.227 | 3 |
H2CO (mp-555711) | 0.5613 | 0.324 | 3 |
H5C2ClO (mp-559535) | 0.4311 | 0.219 | 4 |
PNClF (mp-554472) | 0.5954 | 0.008 | 4 |
SNClO (mp-558844) | 0.6330 | 0.274 | 4 |
P6N6Cl10O (mp-680008) | 0.6404 | 0.012 | 4 |
SNClO (mp-667281) | 0.5967 | 0.292 | 4 |
CrO3 (mp-778716) | 0.6556 | 0.075 | 2 |
Cl2O7 (mp-31050) | 0.6377 | 0.000 | 2 |
CrO3 (mp-776563) | 0.6479 | 0.101 | 2 |
Mn2O7 (mp-554850) | 0.5660 | 0.318 | 2 |
Re2O7 (mvc-7040) | 0.6004 | 0.039 | 2 |
H10C3NClO (mp-554568) | 0.5928 | 0.238 | 5 |
PS2N3(Cl2O)2 (mp-559089) | 0.5456 | 0.240 | 5 |
CSCl(OF)3 (mp-558648) | 0.4933 | 0.080 | 5 |
PS2N(Cl3O2)2 (mp-559879) | 0.4745 | 0.128 | 5 |
P2SN3Cl5O (mp-556186) | 0.5614 | 0.139 | 5 |
NaH2CSO4F3 (mp-601228) | 0.6979 | 0.722 | 6 |
H10C5S2N2(O2F3)2 (mp-708184) | 0.6239 | 0.311 | 6 |
CSe2S2N2(OF)3 (mp-555329) | 0.6076 | 0.222 | 6 |
MnGe4H24C8(S5N)2 (mp-698410) | 0.6323 | 0.057 | 6 |
VP2C4N3(ClF6)2 (mp-693133) | 0.3571 | 0.479 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C N O |
Final Energy/Atom-5.3998 eV |
Corrected Energy-220.1836 eV
Uncorrected energy = -215.9916 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.361 eV/atom x 4.0 atoms) = -1.4440 eV
Corrected energy = -220.1836 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)