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-0.175 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. |
Density5.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.704 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 0 0> | <0 0 1> | 255.9 |
C (mp-48) | <1 0 1> | <0 0 1> | 255.9 |
C (mp-48) | <1 1 0> | <1 1 0> | 272.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 191.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 90.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 223.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 159.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 181.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 128.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 90.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 159.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 90.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 255.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 319.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 90.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 223.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 287.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 215.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 287.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 181.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 255.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 287.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 255.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 287.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 272.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 96.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 215.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 159.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 191.9 |
BN (mp-984) | <1 0 1> | <1 1 0> | 181.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 319.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 159.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 287.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 289.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 287.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 32.0 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 272.6 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 223.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 272.6 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 223.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 159.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 287.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 128.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 351.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 96.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.40490 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.40490 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.46825 |
Piezoelectric Modulus ‖eij‖max0.46825 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
1.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
13.78 | -0.00 | -0.00 |
-0.00 | 13.78 | 0.00 |
-0.00 | 0.00 | 12.72 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.48 | -0.00 | -0.00 |
-0.00 | 15.48 | 0.00 |
-0.00 | 0.00 | 15.10 |
Polycrystalline dielectric constant
εpoly∞
13.43
|
Polycrystalline dielectric constant
εpoly
15.35
|
Refractive Index n3.66 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FeAgS2 (mp-5058) | 0.1833 | 0.228 | 3 |
BeSnP2 (mp-1009086) | 0.0199 | 0.022 | 3 |
TlCuSe2 (mp-14090) | 0.1030 | 0.000 | 3 |
SiHgP2 (mp-1079714) | 0.1905 | 0.042 | 3 |
TlCuS2 (mp-14089) | 0.0821 | 0.002 | 3 |
CdCu2SnTe4 (mp-1091413) | 0.3095 | 0.011 | 4 |
Li3AlFeO5 (mp-770691) | 0.2886 | 0.069 | 4 |
Li2AlCoO4 (mp-770553) | 0.3035 | 0.077 | 4 |
Cu2SnHgTe4 (mp-1079012) | 0.2939 | 0.004 | 4 |
Cu2SnHgSe4 (mp-16566) | 0.3042 | 0.000 | 4 |
ZnP2 (mp-2782) | 0.2664 | 0.000 | 2 |
ZnP2 (mp-11025) | 0.2659 | 0.000 | 2 |
BC5 (mp-1077743) | 0.2832 | 0.272 | 2 |
BC7 (mp-1078935) | 0.2954 | 0.214 | 2 |
BC5 (mp-1077125) | 0.2706 | 0.249 | 2 |
Sn (mp-949028) | 0.4572 | 0.030 | 1 |
Si (mp-971662) | 0.4567 | 0.064 | 1 |
Si (mp-971661) | 0.4675 | 0.082 | 1 |
C (mp-1078845) | 0.4101 | 0.266 | 1 |
C (mp-1080826) | 0.4417 | 0.299 | 1 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Sn_d As |
Final Energy/Atom-4.4420 eV |
Corrected Energy-35.5363 eV
-35.5363 eV = -35.5363 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)