Final Magnetic Moment0.039 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-0.125 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.174 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. |
Density10.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU3Ge + UGe3 |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 199.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 166.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 149.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 133.1 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 266.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 259.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 259.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 133.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 238.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 199.7 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 259.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 249.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 232.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 166.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 250.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 133.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 247.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 149.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 282.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 312.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 166.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 178.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 66.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 282.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 216.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 133.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 323.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 232.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 62.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 116.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 297.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 266.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 116.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 88.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 312.9 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 259.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 259.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 133.1 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 64.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 16.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 250.3 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 194.3 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 194.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 282.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 282.8 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 238.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 266.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 249.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 266.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 259.1 |
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 |
---|---|---|---|
TmSnGe (mp-1025129) | 0.3770 | 0.000 | 3 |
ErSnGe (mp-1071492) | 0.3634 | 0.000 | 3 |
HoSnGe (mp-1077485) | 0.3895 | 0.000 | 3 |
TbSnGe (mp-1077556) | 0.4049 | 0.000 | 3 |
DySnGe (mp-1080405) | 0.3647 | 0.000 | 3 |
UGe2 (mp-16373) | 0.1940 | 0.174 | 2 |
ScGe2 (mp-10212) | 0.1827 | 0.000 | 2 |
EuBi2 (mp-1077479) | 0.2111 | 0.000 | 2 |
TiSi2 (mp-1077503) | 0.2019 | 0.000 | 2 |
ThSn2 (mp-30872) | 0.1445 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Ge_d |
Final Energy/Atom-6.9674 eV |
Corrected Energy-41.8042 eV
-41.8042 eV = -41.8042 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)