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-2.665 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.121 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. |
Density1.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBF3 + B |
Band Gap4.975 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†
|
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) | <1 0 0> | <1 1 -1> | 137.8 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 137.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 107.6 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 223.4 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 111.7 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 229.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 148.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 260.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 263.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 148.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 111.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 134.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 275.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 215.2 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 154.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 223.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 134.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 293.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 154.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 212.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 293.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 229.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 111.7 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 111.7 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 293.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 98.7 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 137.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 154.8 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 148.9 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 186.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 197.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 257.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 321.5 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 188.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 220.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 111.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 295.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 148.9 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 293.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 44.0 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 186.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 154.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 134.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 309.5 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 212.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 263.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 161.4 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 230.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 223.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 134.5 |
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 |
---|---|---|---|
AgClO2 (mp-996984) | 0.4848 | 0.253 | 3 |
CCl2O (mp-27727) | 0.4622 | 0.015 | 3 |
TlCO2 (mp-556745) | 0.5384 | 0.042 | 3 |
AgBrO2 (mp-1096805) | 0.5118 | 0.100 | 3 |
TlNO3 (mp-662551) | 0.5004 | 0.701 | 3 |
H4CN2O (mp-976707) | 0.4551 | 0.023 | 4 |
H4CSN2 (mp-735023) | 0.4736 | 0.010 | 4 |
H4CSN2 (mp-634059) | 0.4975 | 0.054 | 4 |
H4CSN2 (mp-721896) | 0.5117 | 0.006 | 4 |
H4CSN2 (mp-23930) | 0.5413 | 0.000 | 4 |
BCl2 (mp-23316) | 0.3361 | 0.116 | 2 |
BF3 (mp-27896) | 0.3793 | 0.000 | 2 |
BF3 (mp-558149) | 0.3821 | 0.000 | 2 |
NO2 (mp-1771) | 0.3825 | 0.001 | 2 |
NO (mp-1079684) | 0.3876 | 0.888 | 2 |
KCBr(NO2)2 (mp-558178) | 0.6347 | 0.480 | 5 |
SbH3CS2N (mp-698424) | 0.7393 | 0.583 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B F |
Final Energy/Atom-5.8382 eV |
Corrected Energy-70.0587 eV
-70.0587 eV = -70.0587 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)