Final Magnetic Moment0.142 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.324 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.690 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. |
Density9.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPu3Ge + PuGe3 |
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 ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|
CdS (mp-672) | <1 0 0> | <1 0 0> | 259.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 212.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 114.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 146.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 244.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 293.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 212.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 81.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 183.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 212.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 16.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 49.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 146.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 244.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 261.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 179.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 97.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 259.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 342.8 |
BN (mp-984) | <1 1 1> | <1 1 0> | 274.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 326.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 326.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 16.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 91.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 310.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 228.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 326.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 293.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 323.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 342.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 342.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 279.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 259.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 91.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 81.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 81.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 261.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 194.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 267.2 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 93.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 342.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 277.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 91.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 129.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 323.9 |
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 |
---|---|---|---|
UCoSi (mp-20811) | 0.6359 | 0.078 | 3 |
LiEu2Si3 (mp-581678) | 0.6003 | 0.000 | 3 |
EuZnGe (mp-1018702) | 0.7044 | 0.101 | 3 |
NdSiGe (mp-1077182) | 0.6286 | 0.042 | 3 |
PrSiGe (mp-1077510) | 0.6023 | 0.031 | 3 |
CeGe2 (mp-21055) | 0.0389 | 0.114 | 2 |
GdGe2 (mp-1072982) | 0.2351 | 0.011 | 2 |
SmGe2 (mp-12750) | 0.0961 | 0.078 | 2 |
PrGe2 (mp-11722) | 0.1726 | 0.045 | 2 |
CeGe2 (mp-917642) | 0.2887 | 0.114 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Ge_d |
Final Energy/Atom-7.5105 eV |
Corrected Energy-45.0629 eV
-45.0629 eV = -45.0629 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)