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-0.559 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.227 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. |
Density1.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4C + H2O + C |
Band Gap5.648 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 218.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 287.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 172.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 259.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 235.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 287.9 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 77.5 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 155.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 218.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 156.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 235.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 259.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 155.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 259.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 235.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 235.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 259.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 235.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 319.1 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 235.3 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 235.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 235.3 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 295.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 230.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 155.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 235.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 155.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 230.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 259.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 155.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 287.9 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 235.3 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 313.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 313.8 |
BN (mp-984) | <1 1 0> | <0 1 1> | 232.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 287.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 259.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 103.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 218.8 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 313.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 218.8 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 103.9 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 232.6 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 287.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 313.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 -1> | 291.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 259.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 -1> | 235.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 259.7 |
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) | 0.3110 | 0.188 | 3 |
H2CO (mp-995226) | 0.3748 | 0.345 | 3 |
H4C2O (mp-995220) | 0.2700 | 0.239 | 3 |
H2CO (mp-1096984) | 0.3931 | 0.337 | 3 |
H2CO (mp-555711) | 0.3484 | 0.324 | 3 |
H5C2ClO (mp-559535) | 0.3341 | 0.219 | 4 |
PNClF (mp-554472) | 0.4751 | 0.008 | 4 |
SNClO (mp-558844) | 0.5065 | 0.274 | 4 |
H6C2NO (mp-601178) | 0.3701 | 0.292 | 4 |
SNClO (mp-667281) | 0.4740 | 0.292 | 4 |
CrO3 (mp-778716) | 0.6093 | 0.075 | 2 |
Cl2O7 (mp-31050) | 0.5819 | 0.000 | 2 |
CrO3 (mp-776563) | 0.5499 | 0.101 | 2 |
Re2O7 (mvc-7040) | 0.6061 | 0.039 | 2 |
FeCl3 (mp-676241) | 0.6012 | 0.024 | 2 |
H10C3NClO (mp-554568) | 0.4811 | 0.238 | 5 |
PS2N3(Cl2O)2 (mp-559089) | 0.4544 | 0.240 | 5 |
P2SN3Cl5O (mp-556186) | 0.4647 | 0.139 | 5 |
H8CN2(ClO5)2 (mp-560730) | 0.5273 | 0.540 | 5 |
CS4N2(OF)3 (mp-555309) | 0.4726 | 0.203 | 5 |
NaH2CSO4F3 (mp-601228) | 0.5611 | 0.722 | 6 |
H10C5S2N2(O2F3)2 (mp-708184) | 0.6380 | 0.311 | 6 |
CSe2S2N2(OF)3 (mp-555329) | 0.4514 | 0.222 | 6 |
MnGe4H24C8(S5N)2 (mp-698410) | 0.5722 | 0.057 | 6 |
VP2C4N3(ClF6)2 (mp-693133) | 0.4261 | 0.479 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C O |
Final Energy/Atom-5.3351 eV |
Corrected Energy-283.0419 eV
-283.0419 eV = -277.4236 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
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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)