Final Magnetic Moment0.002 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-0.280 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density6.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlMo3 + Al8Mo3 + YbAl2 |
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 |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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) | <1 1 0> | <1 1 0> | 255.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 255.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 175.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 204.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 325.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 51.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 325.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 144.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 153.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 217.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 274.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 325.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 361.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 58.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 325.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 204.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 206.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 253.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 306.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 291.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 325.5 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 116.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 153.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 325.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 325.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 325.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 108.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 175.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 180.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 45.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 253.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 233.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 72.3 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 0> | 153.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 91.7 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 289.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 229.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 51.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 72.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 153.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 274.7 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 325.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 144.7 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 51.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 320.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 108.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 144.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 361.6 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 229.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
251 | 61 | 61 | 0 | 0 | 0 |
61 | 203 | 83 | 0 | 0 | 0 |
61 | 83 | 203 | 0 | 0 | 0 |
0 | 0 | 0 | 97 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 77 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -0.9 | -0.9 | 0 | 0 | 0 |
-0.9 | 6.1 | -2.2 | 0 | 0 | 0 |
-0.9 | -2.2 | 6.1 | 0 | 0 | 0 |
0 | 0 | 0 | 10.3 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Shear Modulus GV80 GPa |
Bulk Modulus KV119 GPa |
Shear Modulus GR78 GPa |
Bulk Modulus KR118 GPa |
Shear Modulus GVRH79 GPa |
Bulk Modulus KVRH119 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Er(Al2Mo)2 (mp-1025358) | 0.0651 | 0.005 | 3 |
Tb(TiGa2)2 (mp-1025253) | 0.1655 | 0.016 | 3 |
Ca(CdAu2)2 (mp-1078064) | 0.1263 | 0.000 | 3 |
Zr(VGa2)2 (mp-1025165) | 0.1616 | 0.000 | 3 |
Er(VGa2)2 (mp-11436) | 0.1091 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Al Mo_pv |
Final Energy/Atom-5.7387 eV |
Corrected Energy-40.1709 eV
-40.1709 eV = -40.1709 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)