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-2.234 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. |
Density2.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.123 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 MauguinP3m1 [164] |
Hall-P 3 2" |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 79.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 215.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 34.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 30.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 215.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 53.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 261.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 238.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 170.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 147.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 261.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 142.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 181.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 154.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 216.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 215.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 34.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 185.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 136.2 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 230.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 89.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 125.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 53.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 253.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 190.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 272.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 275.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 170.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 158.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 232.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 113.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 261.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 181.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 142.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 45.4 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 263.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 214.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 295.0 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 113.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 214.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 306.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 215.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 11.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 169.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 56.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 295.0 |
Te2Mo (mp-602) | <1 1 1> | <1 1 1> | 98.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 215.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 148.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 215.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
98 | 39 | -8 | 1 | 0 | 0 |
39 | 98 | -8 | -1 | 0 | 0 |
-8 | -8 | 16 | 0 | 0 | 0 |
1 | -1 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 1 |
0 | 0 | 0 | 0 | 1 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.3 | -4.6 | 3.6 | -0.6 | 0 | 0 |
-4.6 | 12.3 | 3.6 | 0.6 | 0 | 0 |
3.6 | 3.6 | 64.5 | 0 | 0 | 0 |
-0.6 | 0.6 | 0 | 52.6 | 0 | 0 |
0 | 0 | 0 | 0 | 52.6 | -1.3 |
0 | 0 | 0 | 0 | -1.3 | 33.8 |
Shear Modulus GV26 GPa |
Bulk Modulus KV29 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR11 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy3.35 |
Poisson's Ratio0.08 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.72 | -0.00 | 0.00 |
-0.00 | 2.72 | 0.00 |
0.00 | 0.00 | 2.51 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.61 | -0.00 | 0.00 |
-0.00 | 10.61 | 0.00 |
0.00 | 0.00 | 4.22 |
Polycrystalline dielectric constant
εpoly∞
2.65
|
Polycrystalline dielectric constant
εpoly
8.48
|
Refractive Index n1.63 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni(HO)2 (mp-32403) | 0.2023 | 0.011 | 3 |
Fe(HO)2 (mp-626680) | 0.0755 | 0.000 | 3 |
Cd(HO)2 (mp-625548) | 0.1459 | 0.011 | 3 |
Zn(HO)2 (mp-625487) | 0.1065 | 0.084 | 3 |
Mn(HO)2 (mp-25546) | 0.1092 | 0.002 | 3 |
Cd2H3ClO3 (mp-24015) | 0.6834 | 0.000 | 4 |
Na2H6PtO6 (mp-632760) | 0.6495 | 0.000 | 4 |
Na2Hf(HO)6 (mp-643896) | 0.5371 | 0.018 | 4 |
TcSb(OF4)2 (mp-555059) | 0.6990 | 0.000 | 4 |
CdHClO (mp-644222) | 0.6427 | 0.000 | 4 |
KO2 (mp-998916) | 0.5121 | 0.046 | 2 |
CsO2 (mp-684583) | 0.4369 | 0.044 | 2 |
CaC2 (mp-684668) | 0.5085 | 0.065 | 2 |
ThC2 (mp-10720) | 0.5458 | 0.389 | 2 |
NaO2 (mp-1901) | 0.5842 | 0.000 | 2 |
LiAl2H6ClO6 (mp-643655) | 0.7168 | 0.000 | 5 |
LiAl2H6BrO6 (mp-1097038) | 0.7101 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv H O |
Final Energy/Atom-5.6283 eV |
Corrected Energy-29.5154 eV
Uncorrected energy = -28.1414 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Corrected energy = -29.5154 eV
|
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)