Final Magnetic Moment7.624 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 / Atom0.088 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density7.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGd |
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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 338.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 253.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 293.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 112.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 253.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 161.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 277.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 46.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 81.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 146.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 253.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 197.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 276.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 197.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 115.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 92.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 81.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 253.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 244.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 84.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 141.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 207.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 81.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 184.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 92.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 276.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 56.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 368.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 46.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 276.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 130.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 46.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 146.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 207.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 197.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 197.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 161.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 211.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 16.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 23.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 28.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 23.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 28.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 207.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 207.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 244.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
93 | 112 | 112 | 0 | 0 | 0 |
112 | 93 | 112 | 0 | 0 | 0 |
112 | 112 | 93 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-33.4 | 18.3 | 18.3 | 0 | 0 | 0 |
18.3 | -33.4 | 18.3 | 0 | 0 | 0 |
18.3 | 18.3 | -33.4 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Shear Modulus GV12 GPa |
Bulk Modulus KV105 GPa |
Shear Modulus GR-54 GPa |
Bulk Modulus KR105 GPa |
Shear Modulus GVRH-21 GPa |
Bulk Modulus KVRH105 GPa |
Elastic Anisotropy-6.11 |
Poisson's Ratio0.61 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMg2Ge (mp-30079) | 0.0000 | 0.119 | 3 |
VGaFe2 (mp-21883) | 0.0000 | 0.000 | 3 |
MnInPd2 (mp-31328) | 0.0000 | 0.000 | 3 |
Li2SnGe (mp-12094) | 0.0000 | 0.179 | 3 |
SmMg2Ag (mp-11235) | 0.0000 | 0.168 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Rb3Bi (mp-23304) | 0.0000 | 0.028 | 2 |
Sr3In (mp-31349) | 0.0000 | 0.131 | 2 |
Fe3Ge (mp-20711) | 0.0000 | 0.000 | 2 |
LiGa (mp-1307) | 0.0000 | 0.000 | 2 |
NaTl (mp-1564) | 0.0000 | 0.000 | 2 |
Eu (mp-20071) | 0.0000 | 0.085 | 1 |
Ba (mp-122) | 0.0000 | 0.000 | 1 |
Ce (mp-10024) | 0.0000 | 0.228 | 1 |
Lu (mp-10190) | 0.0000 | 0.132 | 1 |
Np (mp-10207) | 0.0000 | 0.447 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd |
Final Energy/Atom-13.9885 eV |
Corrected Energy-13.9885 eV
Uncorrected energy = -13.9885 eV
Corrected energy = -13.9885 eV
|
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)