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-0.722 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.245 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. |
Density1.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCS14 + H3ClO + C |
Band Gap2.369 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
sign indicates spin ↑ ↓
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 200.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 267.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 267.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 133.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 241.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 241.7 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 228.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 145.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 92.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 267.3 |
InAs (mp-20305) | <1 1 1> | <1 1 -1> | 270.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 323.1 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 200.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 133.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 230.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 145.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 290.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 258.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 241.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 228.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 -1> | 270.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 193.4 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 200.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 230.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 138.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 230.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 46.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 267.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 338.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 267.4 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 76.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 277.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 228.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 267.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 178.2 |
BN (mp-984) | <1 0 1> | <0 1 1> | 200.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 323.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 138.5 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 230.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 258.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 200.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 138.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 267.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 230.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 267.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 267.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 230.8 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 230.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 277.0 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 228.7 |
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 |
---|---|---|---|
SiH3I (mp-28538) | 0.3404 | 0.000 | 3 |
Si(H3C)2 (mp-569770) | 0.3884 | 0.051 | 3 |
CIF3 (mp-556845) | 0.4155 | 0.164 | 3 |
PCF3 (mp-556383) | 0.4450 | 0.600 | 3 |
Si3PH9 (mp-28842) | 0.4201 | 0.000 | 3 |
H6C2SBr2 (mp-860792) | 0.4381 | 0.013 | 4 |
BPH9C2 (mp-758984) | 0.4479 | 0.072 | 4 |
H8C3N2O (mp-644330) | 0.4042 | 0.676 | 4 |
H8C2BrN (mp-568157) | 0.4772 | 0.049 | 4 |
SbH6C2I (mp-582587) | 0.4413 | 0.109 | 4 |
H34C19 (mp-866659) | 0.7159 | 0.060 | 2 |
H34C19 (mp-30168) | 0.7156 | 0.056 | 2 |
HgH3CSO3 (mp-738615) | 0.5639 | 0.229 | 5 |
InSi2As(H3C)8 (mp-568872) | 0.5029 | 0.073 | 5 |
ZnSi4As2(H3C)12 (mp-570146) | 0.5799 | 0.044 | 5 |
InSi2P(H3C)8 (mp-569070) | 0.5348 | 0.066 | 5 |
LiAlH16(CN)4 (mp-698470) | 0.5927 | 0.116 | 5 |
HC2S2N(O2F3)2 (mp-707466) | 0.7225 | 0.215 | 6 |
PH16C6S2NO4 (mp-559674) | 0.7179 | 0.257 | 6 |
H3CSN(ClO)2 (mp-558736) | 0.5228 | 0.455 | 6 |
NaH12C4S2BrO2 (mp-555975) | 0.5805 | 0.138 | 6 |
CdSi3PH27C9Br2 (mp-604998) | 0.6571 | 0.018 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C S Cl O |
Final Energy/Atom-4.7062 eV |
Corrected Energy-137.2354 eV
-137.2354 eV = -131.7724 eV (uncorrected energy) - 5.4630 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)