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-0.097 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.342 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 [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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.
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.000 | 33.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.009 | 317.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.013 | 270.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.014 | 270.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.015 | 270.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.017 | 45.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.026 | 214.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.029 | 214.5 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 0.032 | 211.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.032 | 211.4 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.033 | 225.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.035 | 264.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.035 | 264.2 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.036 | 191.9 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 0.036 | 112.9 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.039 | 124.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.039 | 237.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.040 | 45.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.041 | 211.4 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.042 | 169.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.042 | 124.2 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.042 | 237.1 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.043 | 304.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.044 | 90.3 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.044 | 191.9 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.046 | 259.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.048 | 146.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.048 | 90.3 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.049 | 169.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.049 | 169.3 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.049 | 270.9 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.049 | 135.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.051 | 270.9 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.051 | 79.0 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.055 | 158.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.055 | 124.2 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.059 | 317.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.061 | 264.2 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.069 | 270.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.069 | 101.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.071 | 214.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.081 | 146.8 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.081 | 270.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.085 | 270.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.086 | 293.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.086 | 56.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.090 | 327.4 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.094 | 214.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.096 | 146.8 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.100 | 270.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
108 | 54 | 69 | -1 | 0 | 0 |
54 | 108 | 69 | 1 | 0 | 0 |
69 | 69 | 236 | 0 | 0 | 0 |
-1 | 1 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | -1 |
0 | 0 | 0 | 0 | -1 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.4 | -5.1 | -2.4 | 1 | 0 | 0 |
-5.1 | 13.4 | -2.4 | -1 | 0 | 0 |
-2.4 | -2.4 | 5.6 | 0 | 0 | 0 |
1 | -1 | 0 | 70.4 | 0 | 0 |
0 | 0 | 0 | 0 | 70.4 | 2.1 |
0 | 0 | 0 | 0 | 2.1 | 37.1 |
Shear Modulus GV28 GPa |
Bulk Modulus KV93 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR80 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH86 GPa |
Elastic Anisotropy1.82 |
Poisson's Ratio0.37 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.39 | -0.00 | 0.00 |
-0.00 | 3.39 | 0.00 |
0.00 | 0.00 | 6.52 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.20 | -0.00 | -0.00 |
-0.00 | 9.20 | 0.00 |
-0.00 | 0.00 | 19.49 |
Polycrystalline dielectric constant
εpoly∞
4.43
|
Polycrystalline dielectric constant
εpoly
12.63
|
Refractive Index n2.10 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnCN2 (mp-12335) | 0.1388 | 0.064 | 3 |
CaCN2 (mp-4124) | 0.0350 | 0.000 | 3 |
MgCN2 (mp-9166) | 0.1542 | 0.000 | 3 |
NaHF2 (mp-27837) | 0.0694 | 0.000 | 3 |
SrCN2 (mp-12317) | 0.1607 | 0.000 | 3 |
NaCNO (mp-546500) | 0.2080 | 0.000 | 4 |
NaAg(CN)2 (mp-568422) | 0.4989 | 0.217 | 4 |
NaCSN (mp-6633) | 0.6652 | 0.000 | 4 |
KAg(CN)2 (mp-582994) | 0.6038 | 0.191 | 4 |
KAu(CN)2 (mp-672348) | 0.5869 | 0.117 | 4 |
NaN3 (mp-22003) | 0.2786 | 0.000 | 2 |
NaN3 (mp-570538) | 0.3735 | 0.000 | 2 |
NaN3 (mp-1066400) | 0.1523 | 0.002 | 2 |
NaN3 (mp-1064952) | 0.3568 | 0.002 | 2 |
LiN3 (mp-2659) | 0.3488 | 0.000 | 2 |
Sr2LiCBr3N2 (mp-569782) | 0.6869 | 0.000 | 5 |
LiEu2CBr3N2 (mp-568863) | 0.6927 | 0.000 | 5 |
K2NaAg3(CN)6 (mp-6855) | 0.6838 | 0.207 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd C N |
Final Energy/Atom-6.6066 eV |
Corrected Energy-27.1485 eV
Uncorrected energy = -26.4265 eV
Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV
Corrected energy = -27.1485 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)