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-0.391 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. |
Density1.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.089 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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.000 | 35.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.000 | 187.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.001 | 152.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.001 | 35.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.001 | 35.2 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.002 | 316.5 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.002 | 195.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.004 | 222.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.004 | 282.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.004 | 152.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.005 | 222.7 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.006 | 222.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.008 | 199.3 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.009 | 304.8 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 0.009 | 97.9 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.009 | 46.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.010 | 316.5 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 0.011 | 269.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.012 | 105.5 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.012 | 246.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.012 | 152.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.013 | 316.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.013 | 222.7 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.013 | 316.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.013 | 246.2 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.013 | 226.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.015 | 46.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.016 | 152.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.017 | 152.4 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.019 | 246.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.020 | 140.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.021 | 169.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.021 | 222.7 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.021 | 169.6 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.021 | 105.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.025 | 199.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.026 | 152.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.027 | 105.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.028 | 97.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.029 | 281.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.029 | 304.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.029 | 246.2 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.029 | 281.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.030 | 152.4 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.030 | 316.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.032 | 187.6 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.033 | 93.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.033 | 316.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.036 | 304.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 0.037 | 113.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
35 | 12 | 19 | -3 | 0 | 0 |
12 | 35 | 19 | 3 | 0 | 0 |
19 | 19 | 87 | 0 | 0 | 0 |
-3 | 3 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | -3 |
0 | 0 | 0 | 0 | -3 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
40.6 | -14.7 | -5.6 | 49.1 | 0 | 0 |
-14.7 | 40.6 | -5.6 | -49.1 | 0 | 0 |
-5.6 | -5.6 | 14 | 0 | 0 | 0 |
49.1 | -49.1 | 0 | 425.7 | 0 | 0 |
0 | 0 | 0 | 0 | 425.7 | 98.3 |
0 | 0 | 0 | 0 | 98.3 | 110.6 |
Shear Modulus GV11 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR23 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH26 GPa |
Elastic Anisotropy7.09 |
Poisson's Ratio0.37 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.87 | -0.00 | -0.00 |
-0.00 | 1.87 | 0.00 |
-0.00 | 0.00 | 3.20 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.90 | -0.00 | -0.00 |
-0.00 | 3.90 | 0.00 |
-0.00 | 0.00 | 7.25 |
Polycrystalline dielectric constant
εpoly∞
2.31
|
Polycrystalline dielectric constant
εpoly
5.02
|
Refractive Index n1.52 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnCN2 (mp-12335) | 0.2375 | 0.064 | 3 |
LiHF2 (mp-24199) | 0.2302 | 0.000 | 3 |
FeCN2 (mp-567933) | 0.2224 | 0.414 | 3 |
CoCN2 (mp-567767) | 0.2477 | 0.194 | 3 |
MgCN2 (mp-9166) | 0.2497 | 0.000 | 3 |
NaCNO (mp-546500) | 0.1533 | 0.000 | 4 |
NaAg(CN)2 (mp-568422) | 0.5644 | 0.217 | 4 |
KAg(CN)2 (mp-582994) | 0.6797 | 0.191 | 4 |
MgSi(HO2)2 (mp-1078468) | 0.7275 | 0.161 | 4 |
KAu(CN)2 (mp-672348) | 0.6889 | 0.117 | 4 |
NaN3 (mp-570538) | 0.2083 | 0.000 | 2 |
NaN3 (mp-1066400) | 0.2298 | 0.002 | 2 |
NaN3 (mp-1064952) | 0.2530 | 0.002 | 2 |
LiN3 (mp-2659) | 0.2633 | 0.000 | 2 |
Sr2LiCBr3N2 (mp-569782) | 0.6908 | 0.000 | 5 |
LiEu2CBr3N2 (mp-568863) | 0.7069 | 0.000 | 5 |
K2NaAg3(CN)6 (mp-6855) | 0.6616 | 0.207 | 5 |
AgSbH2C2(NF3)2 (mp-690698) | 0.7361 | 0.160 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv N |
Final Energy/Atom-6.6838 eV |
Corrected Energy-27.8183 eV
Uncorrected energy = -26.7353 eV
Composition-based energy adjustment (-0.361 eV/atom x 3.0 atoms) = -1.0830 eV
Corrected energy = -27.8183 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)