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-0.575 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density3.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBeCN2 |
Band Gap3.853 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 74.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 70.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 354.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 113.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 127.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 268.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 105.2 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 127.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 127.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 157.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 185.9 |
Au (mp-81) | <1 1 0> | <1 0 1> | 268.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 179.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 127.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 262.9 |
C (mp-48) | <1 1 1> | <1 0 1> | 238.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 1> | 159.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 113.3 |
BN (mp-984) | <1 0 1> | <1 0 1> | 59.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 56.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 78.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 113.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 236.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 113.3 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 269.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 127.5 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 311.6 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 212.5 |
Au (mp-81) | <1 0 0> | <0 0 1> | 70.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 70.8 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 255.0 |
Ni (mp-23) | <1 1 0> | <1 1 1> | 159.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 236.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 85.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 155.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 127.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 89.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 99.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 268.8 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 159.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 255.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 340.0 |
ZnTe (mp-2176) | <1 1 0> | <1 1 1> | 159.2 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 127.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 155.8 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 255.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 70.8 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 223.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 113.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 14.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
629 | 105 | 202 | 0 | 0 | 0 |
105 | 629 | 202 | 0 | 0 | 0 |
202 | 202 | 566 | 0 | 0 | 0 |
0 | 0 | 0 | 374 | 0 | 0 |
0 | 0 | 0 | 0 | 374 | 0 |
0 | 0 | 0 | 0 | 0 | 331 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.8 | -0.1 | -0.6 | 0 | 0 | 0 |
-0.1 | 1.8 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 2.2 | 0 | 0 | 0 |
0 | 0 | 0 | 2.7 | 0 | 0 |
0 | 0 | 0 | 0 | 2.7 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Shear Modulus GV303 GPa |
Bulk Modulus KV316 GPa |
Shear Modulus GR280 GPa |
Bulk Modulus KR315 GPa |
Shear Modulus GVRH292 GPa |
Bulk Modulus KVRH316 GPa |
Elastic Anisotropy0.42 |
Poisson's Ratio0.15 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.46151 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.46151 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.07373 |
Piezoelectric Modulus ‖eij‖max0.46151 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.76 | 0.00 | 0.00 |
0.00 | 4.76 | 0.00 |
0.00 | 0.00 | 4.89 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.09 | 0.00 | 0.00 |
0.00 | 7.09 | 0.00 |
0.00 | 0.00 | 7.50 |
Polycrystalline dielectric constant
εpoly∞
4.80
|
Polycrystalline dielectric constant
εpoly
7.22
|
Refractive Index n2.19 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CuBSe2 (mp-983565) | 0.0543 | 0.012 | 3 |
AlAgS2 (mp-5782) | 0.0360 | 0.000 | 3 |
CdSiP2 (mp-4666) | 0.0238 | 0.000 | 3 |
SiHgP2 (mp-1079714) | 0.0182 | 0.042 | 3 |
FeAgSe2 (mp-1096959) | 0.0319 | 0.199 | 3 |
Cu2SnHgS4 (mp-1025467) | 0.2380 | 0.000 | 4 |
CdCu2SnSe4 (mp-16565) | 0.2512 | 0.006 | 4 |
ZnAg2SnS4 (mp-1079889) | 0.2319 | 0.000 | 4 |
Cu2SnHgTe4 (mp-1079012) | 0.2453 | 0.004 | 4 |
Cu2SnHgSe4 (mp-16566) | 0.2303 | 0.000 | 4 |
ZnP2 (mp-11025) | 0.2516 | 0.000 | 2 |
BC5 (mp-1077743) | 0.2146 | 0.272 | 2 |
BC7 (mp-1078935) | 0.2304 | 0.214 | 2 |
BC5 (mp-1077125) | 0.2143 | 0.249 | 2 |
BC7 (mp-1079046) | 0.2263 | 0.246 | 2 |
Sn (mp-949028) | 0.3352 | 0.030 | 1 |
Si (mp-971662) | 0.3351 | 0.064 | 1 |
Si (mp-1079297) | 0.4442 | 0.074 | 1 |
C (mp-1078845) | 0.3332 | 0.266 | 1 |
C (mp-1080826) | 0.4121 | 0.299 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv C N |
Final Energy/Atom-7.7925 eV |
Corrected Energy-62.3400 eV
-62.3400 eV = -62.3400 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)