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-0.571 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.219 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. |
Density1.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH3ClO + H4C + C |
Band Gap5.420 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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 1 -1> | 264.7 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 238.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 162.3 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 214.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 142.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 142.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 220.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 162.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 224.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 207.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 270.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 207.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 146.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 214.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 269.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 207.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 299.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 155.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 310.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 258.9 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 214.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 142.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 220.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 -1> | 264.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 258.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 293.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 270.4 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 176.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 324.5 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 270.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 258.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 269.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 293.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 293.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 258.9 |
BN (mp-984) | <1 1 0> | <1 1 0> | 269.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 220.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 293.3 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 270.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 155.3 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 0> | 258.9 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 270.4 |
Al (mp-134) | <1 0 0> | <0 1 0> | 310.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 299.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 216.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 285.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 162.3 |
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) | 0.2566 | 0.188 | 3 |
H4C2O (mp-995220) | 0.5029 | 0.239 | 3 |
H2SO4 (mp-625445) | 0.5283 | 0.030 | 3 |
H8C3O2 (mp-555128) | 0.3341 | 0.227 | 3 |
H2CO (mp-555711) | 0.5080 | 0.324 | 3 |
BH2NCl2 (mp-720847) | 0.5202 | 0.005 | 4 |
PBrNF (mp-559366) | 0.5542 | 0.014 | 4 |
PNClF (mp-554472) | 0.5471 | 0.008 | 4 |
H6C2NO (mp-601178) | 0.4311 | 0.292 | 4 |
SNClO (mp-667281) | 0.5330 | 0.292 | 4 |
Cl2O7 (mp-31050) | 0.5826 | 0.000 | 2 |
Mn2O7 (mp-554850) | 0.6537 | 0.318 | 2 |
Re2O7 (mvc-7040) | 0.6268 | 0.039 | 2 |
FeCl3 (mp-676241) | 0.6904 | 0.024 | 2 |
ClO3 (mp-22869) | 0.6428 | 0.000 | 2 |
H10C3NClO (mp-554568) | 0.5276 | 0.238 | 5 |
PS2N3(Cl2O)2 (mp-559089) | 0.5029 | 0.240 | 5 |
C2SeS2O7F6 (mp-557877) | 0.5289 | 0.233 | 5 |
CSCl(OF)3 (mp-558648) | 0.5158 | 0.080 | 5 |
PS2N(Cl3O2)2 (mp-559879) | 0.5294 | 0.128 | 5 |
H10C5S2N2(O2F3)2 (mp-708184) | 0.5065 | 0.311 | 6 |
CSe2S2N2(OF)3 (mp-555329) | 0.4777 | 0.222 | 6 |
MnGe4H24C8(S5N)2 (mp-698410) | 0.5769 | 0.057 | 6 |
MnH12C2NCl3O2 (mp-744831) | 0.5910 | 0.486 | 6 |
VP2C4N3(ClF6)2 (mp-693133) | 0.4566 | 0.479 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C Cl O |
Final Energy/Atom-5.0327 eV |
Corrected Energy-183.9882 eV
-183.9882 eV = -181.1790 eV (uncorrected energy) - 2.8092 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)