Final Magnetic Moment0.003 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-0.811 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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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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> | 75.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 212.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 75.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 76.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 267.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 54.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 197.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 212.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 151.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 136.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 270.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 45.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 153.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 205.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 288.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 216.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 344.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 54.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 243.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 243.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 197.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 162.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 212.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 54.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 114.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 216.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 229.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 164.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 136.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 136.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 258.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 114.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 270.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 288.2 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 164.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 205.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 136.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 258.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 114.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 164.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 303.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 205.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 334.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 197.5 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 216.5 |
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 |
---|---|---|---|
TbCuAs2 (mp-7194) | 0.0444 | 0.000 | 3 |
YCuAs2 (mp-10991) | 0.0469 | 0.000 | 3 |
ErCuAs2 (mp-10993) | 0.0371 | 0.000 | 3 |
DyCuAs2 (mp-10992) | 0.0335 | 0.000 | 3 |
TmCuAs2 (mp-10994) | 0.0465 | 0.000 | 3 |
ZrCuSiP (mp-20588) | 0.3445 | 0.000 | 4 |
TiCuGeAs (mp-1078472) | 0.3814 | 0.046 | 4 |
ZrCuGeAs (mp-1078698) | 0.2748 | 0.000 | 4 |
ZrCuSiAs (mp-9929) | 0.4174 | 0.000 | 4 |
HfCuGeAs (mp-1080723) | 0.2987 | 0.000 | 4 |
CaPd2 (mp-1063133) | 0.6821 | 0.297 | 2 |
ThFe2 (mp-1062988) | 0.5263 | 0.384 | 2 |
EuPd2 (mp-1063311) | 0.7246 | 0.312 | 2 |
Ce8Fe8As8O7F (mp-705511) | 0.7357 | 0.101 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Cu_pv As |
Final Energy/Atom-5.3108 eV |
Corrected Energy-42.4863 eV
-42.4863 eV = -42.4863 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)