Final Magnetic Moment0.000 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-0.426 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. |
Density7.55 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <0 0 1> | <0 1 0> | 218.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 254.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 319.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 295.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 203.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 203.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 233.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 311.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 311.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 233.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 311.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 222.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 203.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 254.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 296.8 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 229.2 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 233.6 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 233.6 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 319.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 233.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 251.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 291.8 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 -1> | 261.5 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 311.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 197.3 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 319.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 152.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 222.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 233.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 203.2 |
CdS (mp-672) | <1 1 1> | <1 -1 -1> | 261.5 |
BN (mp-984) | <1 1 1> | <1 1 1> | 311.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 296.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 145.9 |
YVO4 (mp-19133) | <1 1 1> | <1 -1 -1> | 261.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 203.2 |
Al (mp-134) | <1 0 0> | <0 1 1> | 311.7 |
Al (mp-134) | <1 1 0> | <1 1 1> | 233.6 |
Ag (mp-124) | <1 0 0> | <1 -1 -1> | 261.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 254.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 291.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 -1> | 295.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 145.9 |
GaSe (mp-1943) | <1 1 0> | <0 1 1> | 233.8 |
BN (mp-984) | <0 0 1> | <1 1 0> | 251.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 291.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 254.0 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 229.2 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 233.6 |
Al (mp-134) | <1 1 1> | <1 0 0> | 222.6 |
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 |
---|---|---|---|
K2Ag4S3 (mp-7494) | 0.6646 | 0.000 | 3 |
KAg3Se2 (mp-9782) | 0.6378 | 0.000 | 3 |
Tl3AgTe2 (mp-650442) | 0.6650 | 0.000 | 3 |
Nb3(CuTe3)2 (mp-675608) | 0.6507 | 0.277 | 3 |
Na2Cu4S3 (mp-17625) | 0.6546 | 0.018 | 3 |
Rb2CeCu3Te5 (mp-581778) | 0.7396 | 0.093 | 4 |
KSr2Cd2Sb3 (mp-866639) | 0.7325 | 0.000 | 4 |
Mg2Si3 (mp-1073224) | 0.5133 | 0.182 | 2 |
MgSi2 (mp-1073483) | 0.6135 | 0.202 | 2 |
MgSi (mp-1073721) | 0.6117 | 0.147 | 2 |
Mg3Si4 (mp-1074934) | 0.6025 | 0.198 | 2 |
MgSi2 (mp-1073416) | 0.5477 | 0.184 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Ge_d |
Final Energy/Atom-4.2037 eV |
Corrected Energy-92.4821 eV
-92.4821 eV = -92.4821 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)