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-0.234 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density1.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3AlH6 + AlH3 |
Band Gap3.960 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 125.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 272.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 335.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 272.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 197.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 255.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 186.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 314.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 146.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 104.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 230.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 314.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 197.5 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 255.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 139.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 329.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 209.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 204.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 255.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 207.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 276.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 255.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 232.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 325.9 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 197.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 104.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 138.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 83.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 314.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 232.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 335.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 293.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 293.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 232.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 209.5 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 139.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 232.8 |
BN (mp-984) | <1 0 1> | <1 1 0> | 263.3 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 65.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 293.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
61 | 8 | 13 | 0 | 0 | 1 |
8 | 61 | 13 | 0 | 0 | -1 |
13 | 13 | 49 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
1 | -1 | 0 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.6 | -1.4 | -4.2 | 0.0 | 0.0 | -1.1 |
-1.4 | 17.6 | -4.2 | -0.0 | -0.0 | 1.1 |
-4.2 | -4.2 | 22.7 | -0.0 | 0.0 | 0.0 |
0.0 | -0.0 | -0.0 | 77.2 | -0.0 | 0.0 |
0.0 | -0.0 | 0.0 | -0.0 | 77.3 | -0.0 |
-1.1 | 1.1 | 0.0 | 0.0 | -0.0 | 60.6 |
Shear Modulus GV18 GPa |
Bulk Modulus KV26 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR26 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH26 GPa |
Elastic Anisotropy0.38 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HfGeO4 (mp-9755) | 0.2587 | 0.000 | 3 |
ZrGeO4 (mp-8042) | 0.2245 | 0.000 | 3 |
DyWO4 (mp-769941) | 0.2378 | 0.145 | 3 |
ZrSiO4 (mp-11736) | 0.2367 | 0.080 | 3 |
SrZnCl4 (mp-23034) | 0.2165 | 0.013 | 3 |
KEu(MoO4)2 (mp-647282) | 0.5552 | 0.307 | 4 |
CsPr(MoO4)2 (mp-649915) | 0.5953 | 0.000 | 4 |
Cr2AgBiO8 (mp-565669) | 0.6154 | 0.011 | 4 |
Li2CaHfF8 (mp-16577) | 0.5518 | 0.000 | 4 |
TlCl2 (mp-27205) | 0.3636 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.4487 | 0.000 | 2 |
InI2 (mp-29312) | 0.4360 | 0.000 | 2 |
InBr2 (mp-568108) | 0.4870 | 0.000 | 2 |
KF5 (mp-1095521) | 0.5293 | 0.053 | 2 |
DyZr9Si9PO40 (mp-686636) | 0.7398 | 0.011 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.7049 | 0.000 | 5 |
Ca2YAs(WO6)2 (mp-562728) | 0.6912 | 0.000 | 5 |
K2BiMoPO8 (mp-566924) | 0.7412 | 0.000 | 5 |
ErZr11Si11PO48 (mp-690951) | 0.7261 | 0.008 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al H |
Final Energy/Atom-3.3361 eV |
Corrected Energy-40.0335 eV
-40.0335 eV = -40.0335 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)