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-0.933 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density2.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa3N2 |
Band Gap0.795 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 MauguinR3c [167] |
Hall-R 3 2"c |
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] |
---|---|---|---|---|
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.000 | 33.3 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.001 | 232.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.003 | 33.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.004 | 33.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.009 | 99.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.009 | 365.8 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.019 | 199.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.021 | 232.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.026 | 299.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.027 | 299.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.027 | 299.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.032 | 232.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.038 | 108.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.038 | 266.0 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.045 | 266.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.051 | 232.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.055 | 299.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.059 | 33.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.062 | 232.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.063 | 266.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.067 | 166.3 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.071 | 232.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.073 | 206.4 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.088 | 166.3 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.096 | 133.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.129 | 133.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.134 | 232.8 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.137 | 299.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.151 | 99.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.152 | 166.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.154 | 266.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.169 | 232.8 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.176 | 232.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.177 | 232.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.184 | 232.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.188 | 166.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.190 | 216.9 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.191 | 266.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.193 | 232.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.205 | 33.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.223 | 266.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.225 | 166.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.237 | 166.3 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.242 | 266.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.242 | 266.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.251 | 166.3 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.260 | 166.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.260 | 178.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.261 | 181.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.265 | 266.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
130 | 56 | 40 | 5 | 0 | 0 |
56 | 130 | 40 | -5 | 0 | 0 |
40 | 40 | 116 | 0 | 0 | 0 |
5 | -5 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 5 |
0 | 0 | 0 | 0 | 5 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.1 | -3.8 | -2.1 | -1.7 | -0.0 | -0.0 |
-3.8 | 10.1 | -2.1 | 1.7 | 0.0 | -0.0 |
-2.1 | -2.1 | 10.1 | -0.0 | 0.0 | 0.0 |
-1.7 | 1.7 | -0.0 | 26.8 | -0.0 | 0.0 |
-0.0 | 0.0 | 0.0 | -0.0 | 26.8 | -3.5 |
-0.0 | -0.0 | 0.0 | 0.0 | -3.5 | 27.7 |
Shear Modulus GV39 GPa |
Bulk Modulus KV72 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR71 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH72 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VCrO3 (mp-770778) | 0.1562 | 0.034 | 3 |
LiMgH3 (mp-23736) | 0.1446 | 0.009 | 3 |
NiSnO3 (mp-770398) | 0.0446 | 0.026 | 3 |
CoSnO3 (mp-761574) | 0.1578 | 0.036 | 3 |
VCrO3 (mp-768065) | 0.1593 | 0.721 | 3 |
Mg2VWO6 (mvc-5881) | 0.3351 | 0.018 | 4 |
Mg2TiWO6 (mvc-5939) | 0.3667 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.3753 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.2538 | 0.000 | 4 |
ScNi2SbO6 (mp-1078244) | 0.3351 | 0.000 | 4 |
In2S3 (mp-22375) | 0.0498 | 0.023 | 2 |
Yb3N2 (mp-864675) | 0.0812 | 0.000 | 2 |
Fe2O3 (mp-24972) | 0.0635 | 0.000 | 2 |
Fe2O3 (mp-714977) | 0.0486 | 0.000 | 2 |
Fe2O3 (mp-796253) | 0.0547 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6076 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7331 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6870 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv N |
Final Energy/Atom-5.3133 eV |
Corrected Energy-53.1331 eV
-53.1331 eV = -53.1331 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)