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-0.157 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. |
Density9.00 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 |
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%)
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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> | 300.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 214.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 72.5 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 194.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 129.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 233.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 85.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 233.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 233.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 233.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 43.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 214.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 290.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 116.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 214.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 175.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 311.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 290.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 171.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 233.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 300.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 291.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 290.0 |
BN (mp-984) | <1 0 0> | <0 1 1> | 290.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 324.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 194.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 171.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 292.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 116.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 171.8 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 261.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 290.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 116.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 214.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 300.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 261.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 311.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 233.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 300.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 233.2 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 292.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 155.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 233.2 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 261.7 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 0> | 261.7 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 87.2 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 261.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 128.9 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 87.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 175.3 |
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 |
---|---|---|---|
GdSI (mp-1080544) | 0.7219 | 0.503 | 3 |
Fe11MoC4 (mp-1096767) | 0.6373 | 0.079 | 3 |
Y3Pt (mp-7343) | 0.2769 | 0.000 | 2 |
Sm3Ir (mp-7342) | 0.2159 | 0.000 | 2 |
Sm3Co (mp-980752) | 0.2360 | 0.000 | 2 |
Ho3Co (mp-622565) | 0.0924 | 0.000 | 2 |
Er3Rh (mp-11437) | 0.2552 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Co |
Final Energy/Atom-5.3896 eV |
Corrected Energy-86.2338 eV
-86.2338 eV = -86.2338 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)