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-0.364 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density5.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaGa4 |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 234.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 267.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 153.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 301.9 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 222.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 305.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 267.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 191.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 191.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 152.8 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 201.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 115.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 38.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 305.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 234.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 198.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 254.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 152.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 330.3 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 234.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 38.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 132.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 234.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 194.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 301.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 264.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 254.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 167.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 255.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 264.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 305.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 254.2 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 349.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 301.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 152.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 254.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 301.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 155.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 -1> | 102.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 229.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 233.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 330.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 66.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 330.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 191.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 191.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 343.8 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 234.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 132.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 191.0 |
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 |
---|---|---|---|
Gd(CuGe)2 (mp-20806) | 0.4034 | 0.000 | 3 |
Dy(GePt)2 (mp-1079316) | 0.4673 | 0.005 | 3 |
Eu(ZnSn)2 (mp-644762) | 0.3412 | 0.038 | 3 |
Sr(ZnSn)2 (mp-1080049) | 0.3466 | 0.000 | 3 |
Ca(GePt)2 (mp-1091390) | 0.4747 | 0.000 | 3 |
KIn4 (mp-22481) | 0.5309 | 0.000 | 2 |
EuAl4 (mp-990191) | 0.5310 | 0.000 | 2 |
YbGa4 (mp-1068803) | 0.1380 | 0.003 | 2 |
SrAl4 (mp-2775) | 0.5370 | 0.000 | 2 |
CaAl4 (mp-1749) | 0.5268 | 0.002 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ga_d |
Final Energy/Atom-3.1875 eV |
Corrected Energy-15.9377 eV
-15.9377 eV = -15.9377 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)