Final Magnetic Moment0.032 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 / Atom0.046 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density0.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Ca + Li |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 316.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 272.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 274.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 190.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 105.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 358.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 192.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 136.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 42.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 181.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 250.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 226.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 226.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 337.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 358.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 295.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 295.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 192.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 337.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 181.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 295.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 126.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 317.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 250.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 316.6 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 67.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 232.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 250.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 272.3 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 270.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 168.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 316.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 84.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 316.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 316.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 226.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 200.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 105.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 42.2 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 320.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 84.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 272.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 300.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 63.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 190.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 226.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
13 | 19 | 11 | 0 | 0 | 0 |
19 | 13 | 11 | 0 | 0 | 0 |
11 | 11 | 18 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-66.3 | 120.2 | -33 | 0 | 0 | 0 |
120.2 | -66.3 | -33 | 0 | 0 | 0 |
-33 | -33 | 95.8 | 0 | 0 | 0 |
0 | 0 | 0 | 267.1 | 0 | 0 |
0 | 0 | 0 | 0 | 267.1 | 0 |
0 | 0 | 0 | 0 | 0 | 82.6 |
Shear Modulus GV4 GPa |
Bulk Modulus KV14 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR14 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH14 GPa |
Elastic Anisotropy-2.92 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.0645 | 0.080 | 3 |
ZnCu2Ni (mp-30593) | 0.3333 | 0.005 | 3 |
MnGaFe2 (mp-1065753) | 0.0912 | 0.037 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.3660 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4113 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4503 | 0.193 | 4 |
KRb3 (mp-973508) | 0.0234 | 0.025 | 2 |
TbU3 (mp-979282) | 0.0222 | 0.548 | 2 |
Pr3Cu (mp-975642) | 0.0263 | 0.233 | 2 |
Zn3Sb (mp-971966) | 0.0290 | 0.173 | 2 |
MgSn3 (mp-1094249) | 0.0212 | 0.056 | 2 |
Na (mp-974920) | 0.1207 | 0.005 | 1 |
Rb (mp-975519) | 0.0499 | 0.017 | 1 |
Tl (mp-151) | 0.1323 | 0.010 | 1 |
Sn (mp-623511) | 0.1615 | 0.061 | 1 |
In (mp-1055994) | 0.0312 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ca_sv |
Final Energy/Atom-1.8874 eV |
Corrected Energy-7.5498 eV
-7.5498 eV = -7.5498 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)