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-0.733 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.295 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. |
Density1.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4C + SiC + SiF4 + C |
Band Gap6.289 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/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 235.5 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 106.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 314.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 256.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 304.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 274.8 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 152.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 39.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 274.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 157.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 196.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 314.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 257.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 305.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 320.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 228.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 228.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 213.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 304.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 274.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 274.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 274.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 305.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 196.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 121.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 274.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 305.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 192.4 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 76.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 196.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 314.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 314.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 235.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 314.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 128.3 |
CdTe (mp-406) | <1 1 0> | <1 1 -1> | 257.3 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 274.8 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 320.7 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 217.6 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 297.8 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 353.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 152.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 192.4 |
C (mp-66) | <1 0 0> | <0 1 0> | 274.8 |
C (mp-66) | <1 1 0> | <0 1 0> | 196.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 320.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 305.0 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 39.3 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 217.6 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 274.8 |
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 |
---|---|---|---|
Si(H3C)4 (mp-978526) | 0.3775 | 0.039 | 3 |
Si(H3C)2 (mp-569770) | 0.4431 | 0.051 | 3 |
Li(H3N)4 (mp-707454) | 0.3497 | 0.018 | 3 |
BH6N (mp-675418) | 0.4452 | 0.012 | 3 |
PCF3 (mp-556383) | 0.4339 | 0.597 | 3 |
H6CIN (mp-997571) | 0.4691 | 0.058 | 4 |
SiH9C3Cl (mp-863018) | 0.2633 | 0.003 | 4 |
BPH9C2 (mp-758984) | 0.3840 | 0.071 | 4 |
H8C2BrN (mp-568157) | 0.4651 | 0.049 | 4 |
SiC(ClF)3 (mp-554491) | 0.3687 | 0.311 | 4 |
H34C19 (mp-866659) | 0.4934 | 0.060 | 2 |
Si3Cl8 (mp-27189) | 0.7217 | 0.016 | 2 |
H34C19 (mp-30168) | 0.4786 | 0.055 | 2 |
CBr4 (mp-680422) | 0.7444 | 0.210 | 2 |
Ge3Cl8 (mp-29688) | 0.7422 | 0.028 | 2 |
RbCS(OF)3 (mp-6858) | 0.4362 | 0.111 | 5 |
HgH3CSO3 (mp-738615) | 0.4596 | 0.230 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.4672 | 0.143 | 5 |
GaSi2As(H3C)8 (mp-568873) | 0.4645 | 0.063 | 5 |
H12C4NClO4 (mp-24767) | 0.4723 | 0.554 | 5 |
BH11C4NClF4 (mp-559235) | 0.6167 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.5523 | 0.111 | 6 |
H3CSN(ClO)2 (mp-558736) | 0.3279 | 0.454 | 6 |
CdSi3PH27C9Br2 (mp-604998) | 0.5187 | 0.018 | 6 |
AlSiH9C3Cl2O (mp-24308) | 0.5880 | 0.000 | 6 |
SiPH18C6INCl (mp-738707) | 0.6008 | 0.083 | 7 |
MnP2H36C12N6(ClO)2 (mp-743961) | 0.6852 | 0.158 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si H C F |
Final Energy/Atom-5.1885 eV |
Corrected Energy-179.1826 eV
Uncorrected energy = -176.4106 eV
Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV
Corrected energy = -179.1826 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)