Final Magnetic Moment7.000 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-2.722 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density5.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGdAsO4 |
Band Gap2.757 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 MauguinImma [74] |
Hall-I 2b 2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 214.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 89.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 313.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 128.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 343.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 309.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 185.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 89.5 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 62.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 185.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 62.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 309.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 309.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 185.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 223.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 232.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 247.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 290.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 247.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 223.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 174.5 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 185.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 223.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 214.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 185.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 134.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 171.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 300.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 300.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 85.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 216.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 44.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 313.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 128.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 185.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 223.7 |
BN (mp-984) | <1 1 0> | <0 1 0> | 134.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 232.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 232.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 128.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 214.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 214.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 134.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 343.0 |
Al (mp-134) | <1 1 0> | <0 1 1> | 185.9 |
Al (mp-134) | <1 1 1> | <0 1 0> | 223.7 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 293.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 247.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 257.3 |
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 |
---|---|---|---|
CdSeO4 (mp-779156) | 0.4600 | 0.001 | 3 |
InPO4 (mp-22569) | 0.4181 | 0.003 | 3 |
EuSeO4 (mp-756216) | 0.4475 | 0.029 | 3 |
VSO4 (mp-769995) | 0.4593 | 0.057 | 3 |
In2PO5 (mp-31232) | 0.4711 | 0.000 | 3 |
MnBiPO5 (mp-569868) | 0.5256 | 0.000 | 4 |
CdMoPO6 (mp-565194) | 0.5522 | 0.000 | 4 |
Na2NbAsO6 (mp-559968) | 0.5217 | 0.000 | 4 |
CoBiPO5 (mp-25659) | 0.5431 | 0.000 | 4 |
CdMoPO6 (mp-619330) | 0.4989 | 0.000 | 4 |
Mn3CoSn2(PO4)6 (mp-765376) | 0.5716 | 0.103 | 5 |
Li2MnSO4F3 (mp-770642) | 0.5585 | 0.084 | 5 |
Mn3FeSn2(PO4)6 (mp-776118) | 0.5673 | 0.087 | 5 |
Mn3CrSn2(PO4)6 (mp-775995) | 0.5740 | 0.089 | 5 |
RbInPHO5 (mp-733729) | 0.5600 | 0.000 | 5 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.7107 | 0.021 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd As O |
Final Energy/Atom-8.6749 eV |
Corrected Energy-109.7169 eV
-109.7169 eV = -104.0986 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
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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)