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-1.039 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.068 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. |
Density1.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH8NF5 + H4C + C |
Band Gap7.514 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 |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 0 1> | 230.8 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 250.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 230.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 323.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 277.0 |
GaN (mp-804) | <0 0 1> | <1 1 -1> | 277.9 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 283.4 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 94.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 141.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 277.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 277.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 278.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 224.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 1> | 222.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 277.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 283.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 277.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 193.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 224.9 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 283.4 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 283.8 |
Te2W (mp-22693) | <0 0 1> | <1 -1 -1> | 198.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 209.0 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 230.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 250.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 209.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 -1> | 277.9 |
TePb (mp-19717) | <1 0 0> | <0 1 -1> | 299.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 184.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 258.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 0> | 189.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 193.8 |
Ag (mp-124) | <1 1 1> | <1 -1 -1> | 297.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 -1> | 277.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 92.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 230.8 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 277.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 283.8 |
Al (mp-134) | <1 1 0> | <0 1 -1> | 224.9 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 286.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 -1> | 299.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 250.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 230.8 |
CdTe (mp-406) | <1 0 0> | <0 1 -1> | 299.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 283.8 |
LiTaO3 (mp-3666) | <1 0 1> | <1 -1 -1> | 297.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 258.4 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 278.7 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 286.3 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 64.6 |
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 |
---|---|---|---|
BN3Cl2 (mp-27486) | 0.5413 | 0.166 | 3 |
GaN5O14 (mp-557954) | 0.5966 | 0.002 | 3 |
H5ClO6 (mp-626222) | 0.7142 | 0.052 | 3 |
H5ClO6 (mp-626219) | 0.6343 | 0.031 | 3 |
H9C4NO4 (mp-23668) | 0.5210 | 0.143 | 4 |
B4COF6 (mp-553954) | 0.5239 | 0.302 | 4 |
H16C3NF7 (mp-558970) | 0.4526 | 0.051 | 4 |
H12C3NF3 (mp-554928) | 0.5234 | 0.082 | 4 |
H13C3NF4 (mp-708997) | 0.2236 | 0.077 | 4 |
HN (mp-720515) | 0.6385 | 0.140 | 2 |
H5CSO5F3 (mp-706514) | 0.7093 | 0.117 | 5 |
PH6CNO3 (mp-542745) | 0.6169 | 0.075 | 5 |
PH8C2NO2 (mp-561521) | 0.6791 | 0.061 | 5 |
P2H17C4NO8 (mp-559679) | 0.5990 | 0.096 | 5 |
S2XeNO4F3 (mp-560139) | 0.6609 | 0.320 | 5 |
AgP2H8SN7O2 (mp-696992) | 0.6403 | 0.173 | 6 |
ZnH12C6S2(N5O)2 (mp-734836) | 0.7491 | 0.103 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C N F |
Final Energy/Atom-4.8690 eV |
Corrected Energy-228.5931 eV
Uncorrected energy = -223.9731 eV
Composition-based energy adjustment (-0.462 eV/atom x 10.0 atoms) = -4.6200 eV
Corrected energy = -228.5931 eV
|
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)