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-0.817 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density1.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4NF + H4C + C |
Band Gap6.070 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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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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> | <0 0 1> | 226.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 226.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 156.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 261.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 313.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 306.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 226.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 87.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 209.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 226.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 122.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 278.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 122.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 306.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 254.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 209.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 156.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 318.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 122.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 278.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 261.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 209.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 313.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 183.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 278.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 226.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 244.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 209.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 209.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 348.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 191.1 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 318.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 245.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 122.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 366.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 278.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 306.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 226.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 278.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 122.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 17.4 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 139.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 52.3 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.07230 | -0.01123 |
-0.01123 | 0.01123 | 0.00000 | 0.07230 | 0.00000 | 0.00000 |
0.19899 | 0.19899 | 0.14485 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.31651 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.01 | 0.00 | -0.00 |
0.00 | 2.01 | -0.00 |
-0.00 | -0.00 | 1.97 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.55 | 0.00 | -0.00 |
0.00 | 4.55 | -0.00 |
-0.00 | -0.00 | 3.45 |
Polycrystalline dielectric constant
εpoly∞
1.99
|
Polycrystalline dielectric constant
εpoly
4.18
|
Refractive Index n1.41 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H22C10O3 (mp-707910) | 0.7445 | 0.075 | 3 |
H3I3N2 (mp-27855) | 0.6687 | 0.347 | 3 |
H3NO (mp-626534) | 0.6036 | 0.364 | 3 |
CuH3NCl (mp-866635) | 0.7234 | 0.011 | 4 |
CuCClO (mp-562090) | 0.7122 | 0.119 | 4 |
H12C3NF3 (mp-554928) | 0.4997 | 0.082 | 4 |
H13C3NF4 (mp-708997) | 0.7185 | 0.077 | 4 |
H9C4Se2N (mp-568817) | 0.7291 | 0.190 | 4 |
PuSi6H54(C6N)3 (mp-686427) | 0.7101 | 0.055 | 5 |
H8C2S3(NO3)2 (mp-707928) | 0.7405 | 0.260 | 5 |
HgH3CSO3 (mp-738615) | 0.7436 | 0.230 | 5 |
InSi2As(H3C)8 (mp-568872) | 0.7310 | 0.073 | 5 |
InSi2P(H3C)8 (mp-569070) | 0.7027 | 0.066 | 5 |
H2C2S3N2(OF)6 (mp-723065) | 0.6245 | 0.226 | 6 |
Si3PH27C9BrN2 (mp-567146) | 0.7283 | 0.115 | 6 |
P2H19C6I2NCl4 (mp-567256) | 0.6869 | 0.034 | 6 |
SiPH18C6INCl (mp-738707) | 0.6932 | 0.083 | 7 |
MnP2H36C12N6(ClO)2 (mp-743961) | 0.7032 | 0.158 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C N F |
Final Energy/Atom-5.0431 eV |
Corrected Energy-46.2109 eV
Uncorrected energy = -45.3879 eV
Composition-based energy adjustment (-0.361 eV/atom x 1.0 atoms) = -0.3610 eV
Composition-based energy adjustment (-0.462 eV/atom x 1.0 atoms) = -0.4620 eV
Corrected energy = -46.2109 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)