Final Magnetic Moment0.790 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-3.111 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.145 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. |
Density8.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGd2O3 + O2 |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 131.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 284.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 123.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 131.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 164.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 193.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 159.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 130.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 250.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 56.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 131.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 164.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 284.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 239.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 164.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 123.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 174.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 109.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 147.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 152.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 196.3 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 123.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 319.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 172.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 216.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 283.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 261.7 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 123.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 174.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 283.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 170.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 221.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 270.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 273.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 330.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 73.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 147.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 284.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 239.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 164.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 239.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 250.4 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 123.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 87.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 305.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 49.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 152.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 147.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 170.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
275 | 64 | 78 | 0 | 0 | 0 |
64 | 275 | 78 | 0 | 0 | 0 |
78 | 78 | 204 | 0 | 0 | 0 |
0 | 0 | 0 | 74 | 0 | 0 |
0 | 0 | 0 | 0 | 74 | 0 |
0 | 0 | 0 | 0 | 0 | 44 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -0.6 | -1.4 | 0 | 0 | 0 |
-0.6 | 4.2 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 13.5 | 0 | 0 |
0 | 0 | 0 | 0 | 13.5 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Shear Modulus GV74 GPa |
Bulk Modulus KV133 GPa |
Shear Modulus GR68 GPa |
Bulk Modulus KR131 GPa |
Shear Modulus GVRH71 GPa |
Bulk Modulus KVRH132 GPa |
Elastic Anisotropy0.44 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrVSi (mp-5541) | 0.2705 | 0.000 | 3 |
HfVGe (mp-1018726) | 0.2651 | 0.000 | 3 |
HfVSi (mp-1018720) | 0.2469 | 0.000 | 3 |
CeScGe (mp-16275) | 0.2737 | 0.065 | 3 |
CeScSi (mp-910150) | 0.2627 | 0.068 | 3 |
UTe2 (mp-21335) | 0.1858 | 0.000 | 2 |
PuS2 (mp-639690) | 0.1201 | 0.000 | 2 |
NpTe2 (mp-1018829) | 0.1893 | 0.000 | 2 |
CeSe2 (mp-1018665) | 0.1244 | 0.000 | 2 |
CeS2 (mp-1018663) | 0.1438 | 0.014 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd O |
Final Energy/Atom-10.6313 eV |
Corrected Energy-66.5969 eV
-66.5969 eV = -63.7877 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
|
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)