Final Magnetic Moment0.477 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom0.214 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.300 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. |
Density14.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNpGe3 + Np |
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 MauguinP63/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 239.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 239.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 156.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 307.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 95.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 239.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 95.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 191.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 95.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 143.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 335.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 239.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 234.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 307.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 287.7 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 206.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 335.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 166.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 191.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 249.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 246.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 61.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 287.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 166.1 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 234.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 191.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 191.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 143.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 307.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 184.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 239.7 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 234.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 61.5 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 239.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 249.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 246.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 61.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 335.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 184.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 234.0 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 239.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 307.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 95.9 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 143.8 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 143.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 287.7 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 206.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 143.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 95.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 166.1 |
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 |
---|---|---|---|
Hf5ZnSb3 (mp-9952) | 0.5998 | 0.000 | 3 |
Ca5MnPb3 (mp-680842) | 0.5820 | 0.180 | 3 |
ZrU3Sb5 (mp-12889) | 0.5466 | 0.073 | 3 |
HfU3Sb5 (mp-12890) | 0.5690 | 0.066 | 3 |
ScU3Sb5 (mp-13243) | 0.6003 | 0.000 | 3 |
Gd3Ti2MnSi3 (mp-569019) | 0.4240 | 0.407 | 4 |
U5Ge4 (mp-505302) | 0.1877 | 0.047 | 2 |
Zr5Sn4 (mp-543001) | 0.4510 | 0.000 | 2 |
Hf5Sn4 (mp-510691) | 0.4332 | 0.000 | 2 |
Ti5Ga4 (mp-30675) | 0.3864 | 0.010 | 2 |
Zr5Al4 (mp-570774) | 0.2643 | 0.047 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Np Ge_d |
Final Energy/Atom-9.0310 eV |
Corrected Energy-162.5583 eV
-162.5583 eV = -162.5583 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)