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-0.509 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.391 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. |
Density1.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4NCl + Si2N2O + H4C + SiCl4 + SiO2 + C |
Band Gap5.029 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 255.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 277.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 255.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 255.8 |
AlN (mp-661) | <0 0 1> | <1 -1 -1> | 246.9 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 219.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 277.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 209.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 234.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 238.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.6 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 209.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 198.2 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 219.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 277.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 317.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 179.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 277.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 234.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 209.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 170.6 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 209.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 356.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 262.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 277.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 319.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 209.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 234.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 238.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 179.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 157.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 191.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 277.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 277.5 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 234.0 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 191.4 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 319.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 179.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 209.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 262.4 |
Te2W (mp-22693) | <0 0 1> | <1 -1 0> | 219.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 319.1 |
Te2W (mp-22693) | <0 1 1> | <1 -1 1> | 168.5 |
Te2W (mp-22693) | <1 1 1> | <0 1 1> | 216.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 209.9 |
YVO4 (mp-19133) | <1 1 1> | <1 1 -1> | 82.9 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 85.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 216.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 319.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si(H3C)2 (mp-569770) | 0.7144 | 0.051 | 3 |
TeCF3 (mp-29429) | 0.7295 | 0.418 | 3 |
H6C2SBr2 (mp-860792) | 0.6967 | 0.014 | 4 |
AlH3NCl3 (mp-759356) | 0.5966 | 0.000 | 4 |
H8C3N2O (mp-644330) | 0.7121 | 0.439 | 4 |
H8S2N2O5 (mp-706653) | 0.6923 | 0.075 | 4 |
Li3P11(H3N)17 (mp-722502) | 0.6487 | 0.005 | 4 |
HgH3CSO3 (mp-738615) | 0.6522 | 0.230 | 5 |
SbH12C4NF4 (mp-600218) | 0.5567 | 0.167 | 5 |
HgH8C2Br3N (mp-569827) | 0.5419 | 0.028 | 5 |
AgH11C4(SO)3 (mp-560182) | 0.6606 | 0.153 | 5 |
GaSi4H30C10Cl (mp-604970) | 0.6254 | 0.044 | 5 |
Si3PH27C9BrN2 (mp-567146) | 0.7424 | 0.115 | 6 |
P2H19C6I2NCl4 (mp-567256) | 0.7199 | 0.034 | 6 |
AgH8C4S3(OF)3 (mp-605808) | 0.5636 | 0.263 | 6 |
CdSi3PH27C9Br2 (mp-604998) | 0.7227 | 0.018 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si H C N Cl O |
Final Energy/Atom-5.0270 eV |
Corrected Energy-142.1599 eV
-142.1599 eV = -140.7553 eV (uncorrected energy) - 1.4046 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)