Final Magnetic Moment0.010 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-3.222 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density7.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGd2TeO2 + SiO2 |
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 MauguinPbcm [57] |
Hall-P 2c 2b |
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%)
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 1 0> | <0 1 1> | 248.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 177.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 222.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 355.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 279.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 165.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 133.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 239.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 177.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 273.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 69.9 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 165.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 310.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 273.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 177.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 239.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 177.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 248.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 310.7 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 91.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 239.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 266.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 273.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 239.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 177.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 165.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 279.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 355.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 355.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 44.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 222.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 239.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 266.4 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 165.6 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 222.0 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 222.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 310.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 44.4 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 248.4 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 279.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 222.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 355.1 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 133.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 310.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 355.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 133.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 222.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 209.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 133.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 248.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce4(SiS4)3 (mp-680692) | 0.5969 | 0.047 | 3 |
La4(GeS4)3 (mp-650031) | 0.6047 | 0.006 | 3 |
K3GeTe3 (mp-27331) | 0.5738 | 0.000 | 3 |
Cs3HgI5 (mp-651121) | 0.6082 | 0.002 | 3 |
Ba3FeO5 (mp-505787) | 0.5833 | 0.177 | 3 |
Sm2SiTeO4 (mp-6055) | 0.1370 | 0.000 | 4 |
Pr2SiTeO4 (mp-17750) | 0.2523 | 0.000 | 4 |
Nd2SiTeO4 (mp-18542) | 0.2250 | 0.000 | 4 |
Ce2SiTeO4 (mp-542663) | 0.2601 | 0.032 | 4 |
Ce2SiSeO4 (mp-542664) | 0.3351 | 0.015 | 4 |
Na7Bi3P12(Pb5O24)2 (mp-686311) | 0.7158 | 0.008 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Si Te O |
Final Energy/Atom-9.9283 eV |
Corrected Energy-330.3867 eV
Uncorrected energy = -317.7067 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-0.422 eV/atom x 4.0 atoms) = -1.6880 eV
Corrected energy = -330.3867 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)