Final Magnetic Moment7.152 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 / Atom-0.698 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. |
Density9.52 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 289.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 290.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 224.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 256.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 160.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 192.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 318.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 289.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 256.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 256.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 227.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 257.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 181.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 303.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 205.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 289.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 256.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 227.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 224.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 256.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.8 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 273.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 256.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 205.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 353.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 227.8 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 60.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 224.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 96.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 257.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 353.4 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 206.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 181.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 224.9 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 224.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 51.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 181.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 205.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 318.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 205.5 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 136.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 154.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 193.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 256.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 289.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 193.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 136.7 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 1 1> | 136.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 353.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 224.9 |
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 |
---|---|---|---|
DyGeRu (mp-19986) | 0.1733 | 0.000 | 3 |
HoGeRu (mp-22041) | 0.2115 | 0.000 | 3 |
ScFeSi (mp-22701) | 0.2071 | 0.000 | 3 |
TbGeRu (mp-21310) | 0.1399 | 0.000 | 3 |
SmGeRu (mp-20655) | 0.0793 | 0.016 | 3 |
Mg2Ga5 (mp-27668) | 0.6803 | 0.000 | 2 |
PbCl2 (mp-619071) | 0.6809 | 0.023 | 2 |
MgSi2 (mp-1073663) | 0.6657 | 0.233 | 2 |
SrZn2 (mp-569426) | 0.6853 | 0.000 | 2 |
LaZn2 (mp-567258) | 0.6821 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Ge_d Ru_pv |
Final Energy/Atom-10.0229 eV |
Corrected Energy-120.2751 eV
-120.2751 eV = -120.2751 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)