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-0.188 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. |
Density4.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.605 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 MauguinP42/nmc [137] |
HallP 4n 2n 1n |
Point Group4/mmm |
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%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.000 | 65.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 0.000 | 228.2 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 0.000 | 228.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 0.001 | 114.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.001 | 186.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.001 | 93.1 |
InSb (mp-20012) | <1 1 1> | <1 0 1> | 0.002 | 228.2 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.003 | 186.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.003 | 65.9 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.004 | 228.2 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.006 | 279.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 0.007 | 114.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.009 | 93.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 0.011 | 228.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.023 | 65.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.025 | 329.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.026 | 329.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 0.029 | 263.4 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.031 | 65.9 |
Ge (mp-32) | <1 1 1> | <1 0 1> | 0.032 | 114.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.035 | 197.8 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.035 | 93.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.036 | 279.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.039 | 93.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.049 | 65.9 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.049 | 186.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.053 | 329.7 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.055 | 329.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.058 | 65.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.058 | 131.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.067 | 279.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.068 | 65.9 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.068 | 279.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.076 | 329.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.077 | 93.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.080 | 93.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.087 | 93.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 0.089 | 93.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.093 | 65.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.116 | 263.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.118 | 329.7 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.121 | 93.1 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.121 | 197.8 |
NaCl (mp-22862) | <1 1 1> | <1 0 1> | 0.128 | 114.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.132 | 93.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.134 | 263.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.135 | 329.7 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.136 | 65.9 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.138 | 263.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.140 | 228.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
123 | 28 | 47 | 0 | 0 | 0 |
28 | 123 | 47 | 0 | 0 | 0 |
47 | 47 | 99 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 40 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.0 | -0.5 | -4.5 | -0.0 | 0.0 | -0.0 |
-0.5 | 10.0 | -4.5 | 0.0 | -0.0 | -0.0 |
-4.5 | -4.5 | 14.4 | -0.0 | -0.0 | 0.0 |
-0.0 | 0.0 | -0.0 | 25.3 | -0.0 | -0.0 |
0.0 | -0.0 | -0.0 | -0.0 | 25.3 | -0.0 |
-0.0 | -0.0 | 0.0 | -0.0 | -0.0 | 37.3 |
Shear Modulus GV36 GPa |
Bulk Modulus KV65 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR65 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH65 GPa |
Elastic Anisotropy0.27 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
13.60 | 0.00 | 0.00 |
0.00 | 13.60 | 0.00 |
0.00 | 0.00 | 13.98 |
Dielectric Tensor εij (total) |
||
---|---|---|
62.88 | 0.00 | 0.00 |
0.00 | 62.88 | 0.00 |
0.00 | 0.00 | 25.24 |
Polycrystalline dielectric constant
εpoly∞
13.73
|
Polycrystalline dielectric constant
εpoly
50.33
|
Refractive Index n3.70 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Y2HfO5 (mp-755537) | 0.7379 | 0.001 | 3 |
LaBiO3 (mp-755003) | 0.7357 | 0.041 | 3 |
Gd2HfO5 (mp-754041) | 0.7406 | 0.029 | 3 |
Li5InO4 (mp-753783) | 0.6700 | 0.054 | 3 |
CaSnS3 (mp-866565) | 0.7346 | 0.235 | 3 |
Zn3As2 (mp-568240) | 0.1922 | 0.001 | 2 |
Cd3As2 (mp-1372) | 0.0944 | 0.002 | 2 |
Zn3As2 (mp-15700) | 0.1409 | 0.004 | 2 |
Cd3P2 (mp-2441) | 0.1616 | 0.021 | 2 |
Zn3As2 (mp-680580) | 0.1568 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn P |
Final Energy/Atom-3.1095 eV |
Corrected Energy-124.3787 eV
-124.3787 eV = -124.3787 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)