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-0.433 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density1.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4BrN + H4C + C |
Band Gap4.667 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 MauguinC2/c [15] |
Hall-C 2yc |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 224.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 236.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 303.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 303.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 157.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 227.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 212.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 236.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 227.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 157.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 112.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 236.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 157.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 224.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 106.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 303.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 236.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 157.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 112.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 227.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 227.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 227.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 314.9 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 236.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 227.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 157.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 314.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 112.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 106.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 75.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 106.4 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 236.1 |
Al (mp-134) | <1 1 1> | <1 0 1> | 112.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 303.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 224.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 236.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 157.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 314.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 112.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 314.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 227.4 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 227.4 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 151.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 75.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 157.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 224.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 236.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 314.9 |
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 |
---|---|---|---|
Si2H6Se (mp-29310) | 0.5870 | 0.000 | 3 |
Si2H6S (mp-29309) | 0.5794 | 0.001 | 3 |
BH4N (mp-27341) | 0.6015 | 0.008 | 3 |
BH7N2 (mp-27612) | 0.6113 | 0.214 | 3 |
TeCF3 (mp-29429) | 0.5193 | 0.418 | 3 |
BH8CN (mp-567989) | 0.4823 | 0.110 | 4 |
H8C2I3N (mp-568713) | 0.5552 | 0.056 | 4 |
H10C3S3N (mp-558354) | 0.4663 | 0.080 | 4 |
H8C2IN (mp-644101) | 0.4560 | 0.073 | 4 |
H8C2NCl (mp-697721) | 0.5360 | 0.075 | 4 |
H2C (mp-985782) | 0.6657 | 0.044 | 2 |
H34C19 (mp-866659) | 0.5639 | 0.060 | 2 |
BH3 (mp-634117) | 0.7186 | 0.000 | 2 |
H34C19 (mp-30168) | 0.5509 | 0.055 | 2 |
FeH16C4(NCl2)2 (mp-709074) | 0.4153 | 0.111 | 5 |
CdH16C4(Br2N)2 (mp-569847) | 0.5125 | 0.061 | 5 |
HgH24C8(I2N)2 (mp-605659) | 0.5638 | 0.115 | 5 |
MnH16C4(Br2N)2 (mp-24824) | 0.4190 | 0.058 | 5 |
MnH16C4(Br2N)2 (mp-568897) | 0.4361 | 0.058 | 5 |
H8C3SN(OF)3 (mp-23777) | 0.6841 | 0.245 | 6 |
AlH14C4NOF4 (mp-572874) | 0.6125 | 0.180 | 6 |
PH9AuC3S3Cl (mp-603254) | 0.6622 | 0.054 | 6 |
TeH12AuC4S3N (mp-560718) | 0.6016 | 0.098 | 6 |
MnH12C2NCl3O2 (mp-744831) | 0.6959 | 0.486 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C Br N |
Final Energy/Atom-4.9297 eV |
Corrected Energy-236.6233 eV
-236.6233 eV = -236.6233 eV (uncorrected energy)
|
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)