Final Magnetic Moment0.004 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-0.278 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density4.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiGe |
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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 231.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 231.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 248.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 248.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 298.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 198.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 281.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 281.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 134.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 82.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 231.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 82.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 331.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 248.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 347.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 298.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 265.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 215.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 95.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 314.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 248.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 314.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 215.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 82.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 215.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 314.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 16.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 96.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 149.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 381.0 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 0 1> | 248.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 265.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 231.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 16.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 116.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 215.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 99.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 265.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMg6Mo (mp-1021305) | 0.2907 | 0.182 | 3 |
NaMg6Nb (mp-1017347) | 0.2964 | 0.195 | 3 |
NaMg6Nb (mp-1017400) | 0.2909 | 0.195 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.5483 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.5095 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4731 | 0.193 | 4 |
TiAl2 (mp-567705) | 0.2183 | 0.000 | 2 |
ZrIn2 (mp-20800) | 0.2827 | 0.000 | 2 |
TiAl2 (mp-11809) | 0.2291 | 0.002 | 2 |
Hg (mp-975272) | 0.4145 | 0.001 | 1 |
Tl (mp-972351) | 0.4611 | 0.000 | 1 |
Hg (mp-569360) | 0.4050 | 0.001 | 1 |
Eu (mp-1057315) | 0.4554 | 0.000 | 1 |
Pr (mp-1009594) | 0.4660 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ge_d |
Final Energy/Atom-3.5408 eV |
Corrected Energy-42.4896 eV
-42.4896 eV = -42.4896 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)