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-0.016 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.163 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. |
Density2.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa5Zn3 + Ca |
Band Gap0.000 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/mnm [136] |
Hall-P 4n 2n |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 249.3 |
C (mp-48) | <1 0 0> | <1 0 0> | 249.3 |
C (mp-48) | <1 0 1> | <1 1 1> | 200.9 |
C (mp-48) | <1 1 0> | <1 1 0> | 176.3 |
C (mp-48) | <1 1 1> | <1 0 1> | 237.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 280.5 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 176.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 220.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 155.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 218.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 249.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 252.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 252.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 237.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 249.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 220.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 249.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 264.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 352.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 296.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 220.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 280.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 252.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 220.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 187.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 264.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 252.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 237.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 342.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 308.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 342.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 200.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 342.8 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 296.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 302.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 177.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 218.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 218.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 308.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 187.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 177.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 218.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 218.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 218.1 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 177.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 252.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 308.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 200.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
12 | 16 | 16 | 0 | 0 | 0 |
16 | 36 | 25 | 0 | 0 | 0 |
16 | 25 | 36 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
324.2 | -86 | -86 | 0 | 0 | 0 |
-86 | 75.6 | -13.4 | 0 | 0 | 0 |
-86 | -13.4 | 75.6 | 0 | 0 | 0 |
0 | 0 | 0 | 106.3 | 0 | 0 |
0 | 0 | 0 | 0 | 150.1 | 0 |
0 | 0 | 0 | 0 | 0 | 150.1 |
Shear Modulus GV6 GPa |
Bulk Modulus KV22 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR10 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH16 GPa |
Elastic Anisotropy4.42 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba2SrI6 (mp-752450) | 0.5651 | 0.098 | 3 |
KTlO (mp-27716) | 0.4540 | 0.000 | 3 |
LiVF4 (mp-776626) | 0.5862 | 0.016 | 3 |
BaSr2I6 (mp-755954) | 0.5472 | 0.050 | 3 |
Na(ScI3)2 (mp-36235) | 0.5264 | 0.000 | 3 |
LiVOF3 (mp-764787) | 0.6217 | 0.017 | 4 |
LiV2OF5 (mp-765048) | 0.6319 | 0.176 | 4 |
Li2NbOF5 (mp-755505) | 0.5980 | 0.008 | 4 |
SrLa6OsI12 (mp-567419) | 0.6430 | 0.000 | 4 |
Li2NbOF5 (mp-756639) | 0.6307 | 0.010 | 4 |
PmCl2 (mp-863657) | 0.3294 | 0.019 | 2 |
HoCl2 (mp-864641) | 0.3248 | 0.115 | 2 |
YBr2 (mp-865534) | 0.2631 | 0.156 | 2 |
SmCl2 (mp-867134) | 0.3257 | 0.030 | 2 |
ReO2 (mp-12875) | 0.2642 | 0.123 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Zn |
Final Energy/Atom-1.7730 eV |
Corrected Energy-10.6378 eV
-10.6378 eV = -10.6378 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)