Final Magnetic Moment7.006 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-0.516 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density6.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToEu3Ge5 + Ge |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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> | <0 0 1> | 62.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 233.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 233.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 333.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 202.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 320.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.3 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 200.7 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 120.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 277.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 277.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 320.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 233.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 290.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 311.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 277.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 317.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 186.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 281.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 64.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 106.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 120.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 327.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 317.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 192.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 259.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 62.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 85.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 155.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 202.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 213.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 320.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 158.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 317.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 200.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 213.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 85.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 64.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 148.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 256.3 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 200.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 211.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 109.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 237.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 277.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 192.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
91 | 44 | 34 | -18 | 0 | 0 |
44 | 91 | 34 | 18 | 0 | 0 |
34 | 34 | 54 | 0 | 0 | 0 |
-18 | 18 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | -18 |
0 | 0 | 0 | 0 | -18 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.4 | -10.6 | -6.8 | 15.1 | 0 | 0 |
-10.6 | 21.4 | -6.8 | -15.1 | 0 | 0 |
-6.8 | -6.8 | 27.1 | 0 | 0 | 0 |
15.1 | -15.1 | 0 | 40.8 | 0 | 0 |
0 | 0 | 0 | 0 | 40.8 | 30.1 |
0 | 0 | 0 | 0 | 30.1 | 64 |
Shear Modulus GV28 GPa |
Bulk Modulus KV51 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR46 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH48 GPa |
Elastic Anisotropy2.74 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr(SnAs)2 (mp-9379) | 0.3949 | 0.000 | 3 |
Na(SnAs)2 (mp-9378) | 0.3911 | 0.000 | 3 |
KLaO2 (mp-7958) | 0.4456 | 0.000 | 3 |
Bi2Te5Pb2 (mp-569044) | 0.4700 | 0.055 | 3 |
NaRhO2 (mp-8830) | 0.4465 | 0.000 | 3 |
Na3Ni2SbO6 (mp-971678) | 0.5701 | 0.000 | 4 |
Li2VO2F (mp-763844) | 0.6039 | 0.131 | 4 |
Li3Ti2CuO6 (mp-774874) | 0.6023 | 0.107 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.5567 | 0.031 | 4 |
Na3Co2SbO6 (mp-19087) | 0.5840 | 0.000 | 4 |
SrGe2 (mp-7390) | 0.1315 | 0.000 | 2 |
EuGe2 (mp-991101) | 0.1234 | 0.019 | 2 |
BaSn2 (mp-567510) | 0.1011 | 0.000 | 2 |
CaGe2 (mp-1009654) | 0.1870 | 0.018 | 2 |
MgSi2 (mp-1073325) | 0.2771 | 0.155 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5930 | 0.005 | 5 |
Bi (mp-23152) | 0.5662 | 0.000 | 1 |
As (mp-11) | 0.6279 | 0.000 | 1 |
Te (mp-570459) | 0.6448 | 0.044 | 1 |
Sb (mp-104) | 0.5533 | 0.000 | 1 |
P (mp-130) | 0.5748 | 0.086 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Ge_d |
Final Energy/Atom-7.0286 eV |
Corrected Energy-21.0857 eV
-21.0857 eV = -21.0857 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)