Final Magnetic Moment0.994 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-2.364 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.172 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. |
Density5.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + Dy2Ge2O7 + GeO2 |
Band Gap1.832 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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> | 260.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 325.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 291.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 262.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 214.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 85.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 283.3 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 174.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 262.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 256.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 111.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 262.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 260.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 258.5 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 258.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 256.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 260.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 94.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 325.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 170.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 233.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 291.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 262.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 291.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 175.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 325.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 175.1 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 116.7 |
BN (mp-984) | <0 0 1> | <0 1 1> | 87.4 |
BN (mp-984) | <1 0 0> | <1 1 0> | 214.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 283.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 175.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 283.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 175.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 258.5 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 262.3 |
Al (mp-134) | <1 0 0> | <0 1 1> | 262.3 |
Al (mp-134) | <1 1 1> | <0 1 0> | 260.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 283.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 223.4 |
TeO2 (mp-2125) | <1 0 1> | <1 1 -1> | 229.4 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 325.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 256.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 256.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 291.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 175.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 195.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 58.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 291.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 175.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe7(P2O7)4 (mp-650224) | 0.5802 | 0.007 | 3 |
Ni7(P2O7)4 (mp-779819) | 0.5854 | 0.019 | 3 |
Mn7(P2O7)4 (mp-779406) | 0.5914 | 0.000 | 3 |
Mn6P7O24 (mp-504168) | 0.6187 | 0.003 | 3 |
Ni6P7O24 (mp-705425) | 0.6206 | 0.009 | 3 |
YFeGe2O7 (mp-769425) | 0.1485 | 0.006 | 4 |
YbFeGe2O7 (mp-704223) | 0.3594 | 0.102 | 4 |
RbMn6As7O24 (mp-566704) | 0.5642 | 0.000 | 4 |
TbFeGe2O7 (mp-744184) | 0.0679 | 0.191 | 4 |
TmFeGe2O7 (mp-19483) | 0.1865 | 0.006 | 4 |
KCu3Ag(MoO4)4 (mp-699550) | 0.7343 | 0.019 | 5 |
Li5Mn3Co2(PO4)6 (mp-763220) | 0.7256 | 0.083 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.7309 | 0.046 | 5 |
LiMnPO4F (mp-763235) | 0.7390 | 0.567 | 5 |
NaLi2Mo2P3O14 (mp-566795) | 0.7131 | 0.000 | 5 |
Li4Mn2Fe3Sb(PO4)6 (mp-776752) | 0.7474 | 3.420 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Dy_3 Fe_pv Ge_d O |
Final Energy/Atom-6.8453 eV |
Corrected Energy-329.4534 eV
Uncorrected energy = -301.1934 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -329.4534 eV
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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)